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ASINEX-ZINC00038489

 MMsINC code: MMs00062170
Type: Tautomer
Formula: C14H18N2O
SMILES:   O\N=C(/CC(C)C)\c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C14H18N2O/c1-10(2)8-13(15-17)12-9-16(3)14-7-5-4-6-11(12)14/h4-7,9-10,17H,8H2,1-3H3/b15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.92849  SlogP: 3.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127655  Sterimol/B1: 2.43537  Sterimol/B2: 4.64343  Sterimol/B3: 5.10002
  Sterimol/B4: 5.69744  Sterimol/L: 12.9679 
 
 Surface and Volume Properties
  Accessible surface: 473.237  Positive charged surface: 319.66  Negative charged surface: 149.613  Volume: 245.625
  Hydrophobic surface: 364.402  Hydrophilic surface: 108.835
 
 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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Parent related molecule:


MMs00062169
ASINEX-ZINC00038489