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IBS-ZINC02094263

 MMsINC code: MMs01783086
Type: Neutral
Formula: C26H34N2O3
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(CN2CCN(CC2)c2cc(OC)ccc2)C1=O
InChI:   InChI=1/C26H34N2O3/c1-18-6-5-9-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-10-12-28(13-11-27)19-7-4-8-20(14-19)30-3/h4,6-8,14-15,21-22,24H,5,9-13,16-17H2,1-3H3/t21-,22+,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -4.31274  SlogP: 4.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831608  Sterimol/B1: 2.70568  Sterimol/B2: 3.3547  Sterimol/B3: 5.25659
  Sterimol/B4: 8.14941  Sterimol/L: 17.6001 
 
 Surface and Volume Properties
  Accessible surface: 634.134  Positive charged surface: 458.222  Negative charged surface: 175.912  Volume: 420
  Hydrophobic surface: 514.64  Hydrophilic surface: 119.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01783087
IBS-ZINC02094263