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ASINEX-ZINC00190069

 MMsINC code: MMs00088502
Type: Tautomer
Formula: C17H16N2
SMILES:   [nH]1c2c(CCNC2c2ccccc2)c2c1cccc2
InChI:   InChI=1/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.329 g/mol  logS: -3.51997  SlogP: 3.49847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123656  Sterimol/B1: 3.29851  Sterimol/B2: 3.40425  Sterimol/B3: 4.38414
  Sterimol/B4: 7.08335  Sterimol/L: 13.513 
 
 Surface and Volume Properties
  Accessible surface: 483.397  Positive charged surface: 306.08  Negative charged surface: 171.776  Volume: 256.125
  Hydrophobic surface: 446.793  Hydrophilic surface: 36.604
 
 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:


MMs00088501
ASINEX-ZINC00190069