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ASINEX-ZINC00139367

 MMsINC code: MMs00081465
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1cc(c2c1cccc2)CC(N)CC
InChI:   InChI=1/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.93015  SlogP: 2.44767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865692  Sterimol/B1: 2.35955  Sterimol/B2: 3.53676  Sterimol/B3: 3.98236
  Sterimol/B4: 5.47328  Sterimol/L: 12.8321 
 
 Surface and Volume Properties
  Accessible surface: 413.426  Positive charged surface: 275.42  Negative charged surface: 133.984  Volume: 204.875
  Hydrophobic surface: 304.451  Hydrophilic surface: 108.975
 
 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:


MMs00081464
ASINEX-ZINC00139367