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CHEMBLOCK-ZINC01439724

 MMsINC code: MMs00526067
Type: Neutral
Formula: C15H18N2O
SMILES:   O=C(CC(C#N)C#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H18N2O/c16-8-13(9-17)4-14(18)15-5-10-1-11(6-15)3-12(2-10)7-15/h10-13H,1-7H2/t10-,11+,12-,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -3.7129  SlogP: 2.82537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204201  Sterimol/B1: 3.15503  Sterimol/B2: 3.19202  Sterimol/B3: 4.72511
  Sterimol/B4: 4.79682  Sterimol/L: 12.8679 
 
 Surface and Volume Properties
  Accessible surface: 447.255  Positive charged surface: 293.853  Negative charged surface: 153.402  Volume: 244.875
  Hydrophobic surface: 288.639  Hydrophilic surface: 158.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.