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COMGENEX-ZINC06769282

 MMsINC code: MMs01202710
Type: Neutral
Formula: C26H30N2O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCCC1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H30N2O3/c29-26(20-7-3-1-2-4-8-20)28(17-19-11-12-24-25(15-19)31-18-30-24)14-13-21-16-27-23-10-6-5-9-22(21)23/h5-6,9-12,15-16,20,27H,1-4,7-8,13-14,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.86913  SlogP: 5.70467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14906  Sterimol/B1: 3.35236  Sterimol/B2: 3.71588  Sterimol/B3: 4.71676
  Sterimol/B4: 11.2104  Sterimol/L: 15.3111 
 
 Surface and Volume Properties
  Accessible surface: 675.77  Positive charged surface: 444.312  Negative charged surface: 227.024  Volume: 417.25
  Hydrophobic surface: 550.801  Hydrophilic surface: 124.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.