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ENAMINE-ZINC03189370

 MMsINC code: MMs01300589
Type: Tautomer
Formula: C12H16N2
SMILES:   N=1CCCC=1NC(C)c1ccccc1
InChI:   InChI=1/C12H16N2/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.18552  SlogP: 2.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107494  Sterimol/B1: 2.21485  Sterimol/B2: 2.32953  Sterimol/B3: 4.86488
  Sterimol/B4: 5.14024  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 428.368  Positive charged surface: 294.288  Negative charged surface: 134.08  Volume: 207.5
  Hydrophobic surface: 385.403  Hydrophilic surface: 42.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01300588
ENAMINE-ZINC03189370