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ENAMINE-ZINC03433854

 MMsINC code: MMs01439224
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C(N1CCCCC1C)c1cc(ccc1)C#N
InChI:   InChI=1/C14H16N2O/c1-11-5-2-3-8-16(11)14(17)13-7-4-6-12(9-13)10-15/h4,6-7,9,11H,2-3,5,8H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.85731  SlogP: 2.57288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988478  Sterimol/B1: 1.969  Sterimol/B2: 2.49051  Sterimol/B3: 4.02018
  Sterimol/B4: 6.60242  Sterimol/L: 13.3845 
 
 Surface and Volume Properties
  Accessible surface: 446.579  Positive charged surface: 286.747  Negative charged surface: 159.832  Volume: 232
  Hydrophobic surface: 330.122  Hydrophilic surface: 116.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.