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IBS-ZINC04817730

 MMsINC code: MMs01898557
Type: Neutral
Formula: C26H30N2O3
SMILES:   O=C1C(C(=O)\C=C\c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,23-24H,4-5,17-18H2,1-3H3/b16-13+/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.29299  SlogP: 3.78342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105326  Sterimol/B1: 2.18571  Sterimol/B2: 2.75031  Sterimol/B3: 7.46851
  Sterimol/B4: 10.3002  Sterimol/L: 19.9058 
 
 Surface and Volume Properties
  Accessible surface: 753.665  Positive charged surface: 446.08  Negative charged surface: 307.585  Volume: 428.125
  Hydrophobic surface: 613.506  Hydrophilic surface: 140.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01898558
IBS-ZINC04817730


MMs01898562
IBS-ZINC04817730


MMs01898560
IBS-ZINC04817730


MMs01898561
IBS-ZINC04817730


MMs01898559
IBS-ZINC04817730