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ENAMINE-ZINC03189830

 MMsINC code: MMs01300754
Type: Neutral
Formula: C14H16N2O
SMILES:   O1CCN(CC1)Cc1c2ncccc2ccc1
InChI:   InChI=1/C14H16N2O/c1-3-12-5-2-6-15-14(12)13(4-1)11-16-7-9-17-10-8-16/h1-6H,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.13635  SlogP: 2.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147389  Sterimol/B1: 2.54352  Sterimol/B2: 3.38074  Sterimol/B3: 3.9394
  Sterimol/B4: 7.44905  Sterimol/L: 12.2887 
 
 Surface and Volume Properties
  Accessible surface: 445.72  Positive charged surface: 340.966  Negative charged surface: 99.2188  Volume: 232.5
  Hydrophobic surface: 418.431  Hydrophilic surface: 27.289
 
 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


MMs01300755
ENAMINE-ZINC03189830