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ENAMINE-ZINC03326265

 MMsINC code: MMs01373383
Type: Neutral
Formula: C21H27NO2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H27NO2/c23-19(22-18-7-3-5-16-4-1-2-6-17(16)18)20-9-14-8-15(10-20)12-21(24,11-14)13-20/h1-2,4,6,14-15,18,24H,3,5,7-13H2,(H,22,23)/t14-,15+,18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.98362  SlogP: 3.60697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101692  Sterimol/B1: 2.42641  Sterimol/B2: 3.666  Sterimol/B3: 4.07534
  Sterimol/B4: 7.30973  Sterimol/L: 14.4544 
 
 Surface and Volume Properties
  Accessible surface: 548.014  Positive charged surface: 388.448  Negative charged surface: 159.565  Volume: 324.25
  Hydrophobic surface: 484.308  Hydrophilic surface: 63.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.