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ENAMINE-ZINC05013868

 MMsINC code: MMs01574225
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C(=O)c1cc(ccc1)C#N)CC(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H22N2O3/c21-11-13-2-1-3-17(7-13)19(24)25-12-18(23)22-20-8-14-4-15(9-20)6-16(5-14)10-20/h1-3,7,14-16H,4-6,8-10,12H2,(H,22,23)/t14-,15+,16-,20-

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Potential Energy
Epot(MMFF94)=79.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.11659  SlogP: 2.80008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472634  Sterimol/B1: 2.55733  Sterimol/B2: 3.62336  Sterimol/B3: 3.6255
  Sterimol/B4: 6.04361  Sterimol/L: 18.9466 
 
 Surface and Volume Properties
  Accessible surface: 588.627  Positive charged surface: 393.346  Negative charged surface: 195.28  Volume: 325.875
  Hydrophobic surface: 440.373  Hydrophilic surface: 148.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.