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ASINEX-ZINC00038489

 MMsINC code: MMs00062169
Type: Neutral
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)=56.8772 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: 0.074767  Sterimol/B1: 3.10655  Sterimol/B2: 3.54858  Sterimol/B3: 4.58722
  Sterimol/B4: 5.80993  Sterimol/L: 13.3177 
 
 Surface and Volume Properties
  Accessible surface: 467.587  Positive charged surface: 309.186  Negative charged surface: 153.945  Volume: 242.625
  Hydrophobic surface: 357.374  Hydrophilic surface: 110.213
 
 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


MMs00062170
ASINEX-ZINC00038489