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CHEMBLOCK-ZINC04783780

 MMsINC code: MMs00579481
Type: Neutral
Formula: C20H25N3O2
SMILES:   O(CCNC(=O)Nc1ccccc1C#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25N3O2/c21-13-17-3-1-2-4-18(17)23-19(24)22-5-6-25-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16H,5-12H2,(H2,22,23,24)/t14-,15+,16-,20-

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Potential Energy
Epot(MMFF94)=68.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.74824  SlogP: 3.66518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498806  Sterimol/B1: 3.50361  Sterimol/B2: 4.29697  Sterimol/B3: 4.54809
  Sterimol/B4: 5.34378  Sterimol/L: 18.0973 
 
 Surface and Volume Properties
  Accessible surface: 608.319  Positive charged surface: 428.386  Negative charged surface: 179.933  Volume: 333.5
  Hydrophobic surface: 481.615  Hydrophilic surface: 126.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.