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ASINEX-ZINC04945688

 MMsINC code: MMs00410729
Type: Tautomer
Formula: C19H19N3
SMILES:   [nH]1nc(c2c1CCNC2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H19N3/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)19-16-13-20-12-11-17(16)21-22-19/h1-10,18,20H,11-13H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.382 g/mol  logS: -3.49652  SlogP: 3.50197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263612  Sterimol/B1: 2.37605  Sterimol/B2: 4.00902  Sterimol/B3: 4.19506
  Sterimol/B4: 9.33117  Sterimol/L: 12.3067 
 
 Surface and Volume Properties
  Accessible surface: 535.338  Positive charged surface: 354.91  Negative charged surface: 180.428  Volume: 294.5
  Hydrophobic surface: 450.485  Hydrophilic surface: 84.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00410728
ASINEX-ZINC04945688