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CHEMBRIDGE-ZINC04950989

 MMsINC code: MMs00813720
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C22H31NO2/c1-14(2)19-5-4-15(3)6-20(19)25-13-21(24)23-22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,14,16-18H,7-13H2,1-3H3,(H,23,24)/t16-,17+,18-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -6.09914  SlogP: 4.58222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627194  Sterimol/B1: 2.04722  Sterimol/B2: 3.62239  Sterimol/B3: 3.62705
  Sterimol/B4: 8.83255  Sterimol/L: 16.3683 
 
 Surface and Volume Properties
  Accessible surface: 631.659  Positive charged surface: 466.88  Negative charged surface: 164.779  Volume: 355.75
  Hydrophobic surface: 558.489  Hydrophilic surface: 73.17
 
 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.