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CHEMBRIDGE-ZINC00471121

 MMsINC code: MMs00626884
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C22H31NO2/c1-13(2)19-5-4-14(3)6-20(19)25-12-21(24)23-22-17-8-15-7-16(10-17)11-18(22)9-15/h4-6,13,15-18,22H,7-12H2,1-3H3,(H,23,24)/t15-,16+,17-,18+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -5.9737  SlogP: 4.43812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616208  Sterimol/B1: 1.969  Sterimol/B2: 3.90834  Sterimol/B3: 3.96184
  Sterimol/B4: 8.91321  Sterimol/L: 16.354 
 
 Surface and Volume Properties
  Accessible surface: 630.3  Positive charged surface: 461.129  Negative charged surface: 169.171  Volume: 354.75
  Hydrophobic surface: 553.28  Hydrophilic surface: 77.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.