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ASINEX-ZINC00188465

 MMsINC code: MMs00088192
Type: Neutral
Formula: C14H16N2O
SMILES:   O\N=C/1\CCCc2c\1n(c1c2cc(cc1)C)C
InChI:   InChI=1/C14H16N2O/c1-9-6-7-13-11(8-9)10-4-3-5-12(15-17)14(10)16(13)2/h6-8,17H,3-5H2,1-2H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.58332  SlogP: 3.36049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319319  Sterimol/B1: 2.93963  Sterimol/B2: 2.94857  Sterimol/B3: 3.79968
  Sterimol/B4: 5.83977  Sterimol/L: 13.5953 
 
 Surface and Volume Properties
  Accessible surface: 450.815  Positive charged surface: 310.615  Negative charged surface: 134.572  Volume: 233.75
  Hydrophobic surface: 375.457  Hydrophilic surface: 75.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00088193
ASINEX-ZINC00188465