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CHEMDIV-ZINC07007366

 MMsINC code: MMs01071991
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C(NC1CC1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C14H16N2O/c1-8-9(2)15-13-6-3-10(7-12(8)13)14(17)16-11-4-5-11/h3,6-7,11,15H,4-5H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.84715  SlogP: 2.67694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213376  Sterimol/B1: 2.10233  Sterimol/B2: 2.70748  Sterimol/B3: 2.94744
  Sterimol/B4: 6.6136  Sterimol/L: 15.215 
 
 Surface and Volume Properties
  Accessible surface: 477.201  Positive charged surface: 290.759  Negative charged surface: 180.637  Volume: 235.25
  Hydrophobic surface: 361.634  Hydrophilic surface: 115.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.