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IBS-ZINC02406037

 MMsINC code: MMs01853579
Type: Tautomer
Formula: C28H29N3O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1c
ccnc1
InChI:   InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,32H,7,16-17,19H2,1-2H3/b26-24-/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -4.5224  SlogP: 4.3959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118635  Sterimol/B1: 2.28854  Sterimol/B2: 3.71722  Sterimol/B3: 6.15785
  Sterimol/B4: 10.3932  Sterimol/L: 19.1423 
 
 Surface and Volume Properties
  Accessible surface: 777.669  Positive charged surface: 527.644  Negative charged surface: 250.025  Volume: 462
  Hydrophobic surface: 632.539  Hydrophilic surface: 145.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01853576
IBS-ZINC02406037