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NCID-ZINC01575718

 MMsINC code: MMs02234448
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1cc(c2c1cccc2)C(NC(C)C)C
InChI:   InChI=1/C13H18N2/c1-9(2)15-10(3)12-8-14-13-7-5-4-6-11(12)13/h4-10,14-15H,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.39691  SlogP: 3.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12866  Sterimol/B1: 3.84339  Sterimol/B2: 3.90849  Sterimol/B3: 3.99082
  Sterimol/B4: 4.5084  Sterimol/L: 13.8034 
 
 Surface and Volume Properties
  Accessible surface: 443.003  Positive charged surface: 279.151  Negative charged surface: 159.014  Volume: 225.625
  Hydrophobic surface: 329.037  Hydrophilic surface: 113.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02234447
NCID-ZINC01575718