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COMGENEX-ZINC06662976

 MMsINC code: MMs01176086
Type: Neutral
Formula: C25H26N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C25H26N2O2/c1-19(10-11-20-7-3-2-4-8-20)27(18-23-9-5-6-15-26-23)25(28)22-12-13-24-21(17-22)14-16-29-24/h2-9,12-13,15,17,19H,10-11,14,16,18H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.6803  SlogP: 4.94654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178559  Sterimol/B1: 2.77596  Sterimol/B2: 3.81996  Sterimol/B3: 6.37906
  Sterimol/B4: 9.27795  Sterimol/L: 15.4199 
 
 Surface and Volume Properties
  Accessible surface: 672.617  Positive charged surface: 427.824  Negative charged surface: 244.793  Volume: 390.25
  Hydrophobic surface: 612.379  Hydrophilic surface: 60.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.