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COMGENEX-ZINC06833731

 MMsINC code: MMs01213017
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N2O2/c1-25-16-6-4-5-14(11-16)18(12-21(24)23-15-9-10-15)19-13-22-20-8-3-2-7-17(19)20/h2-8,11,13,15,18,22H,9-10,12H2,1H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.00952  SlogP: 3.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183752  Sterimol/B1: 2.06422  Sterimol/B2: 3.38063  Sterimol/B3: 5.48739
  Sterimol/B4: 11.0846  Sterimol/L: 15.9243 
 
 Surface and Volume Properties
  Accessible surface: 622.106  Positive charged surface: 407.069  Negative charged surface: 210.832  Volume: 339
  Hydrophobic surface: 492.192  Hydrophilic surface: 129.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.