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ASINEX-ZINC00141643

 MMsINC code: MMs00081752
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1c2c(cc(cc2)C)c(CCN)c1C
InChI:   InChI=1/C12H16N2/c1-8-3-4-12-11(7-8)10(5-6-13)9(2)14-12/h3-4,7,14H,5-6,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.18848  SlogP: 2.28591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588973  Sterimol/B1: 2.62256  Sterimol/B2: 2.84881  Sterimol/B3: 3.03522
  Sterimol/B4: 6.23451  Sterimol/L: 11.5377 
 
 Surface and Volume Properties
  Accessible surface: 422.362  Positive charged surface: 285.723  Negative charged surface: 132.141  Volume: 203.375
  Hydrophobic surface: 324.875  Hydrophilic surface: 97.487
 
 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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Parent related molecule:


MMs00081751
ASINEX-ZINC00141643