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ASINEX-ZINC00170069

 MMsINC code: MMs00083747
Type: Tautomer
Formula: C17H19N3
SMILES:   n1c2cc(NCc3ccc(cc3)C)ccc2n(C)c1C
InChI:   InChI=1/C17H19N3/c1-12-4-6-14(7-5-12)11-18-15-8-9-17-16(10-15)19-13(2)20(17)3/h4-10,18H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.72916  SlogP: 4.42784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354501  Sterimol/B1: 3.43892  Sterimol/B2: 3.61665  Sterimol/B3: 3.61896
  Sterimol/B4: 4.69631  Sterimol/L: 17.8595 
 
 Surface and Volume Properties
  Accessible surface: 545.407  Positive charged surface: 356.488  Negative charged surface: 188.919  Volume: 279.625
  Hydrophobic surface: 502.059  Hydrophilic surface: 43.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00083746
ASINEX-ZINC00170069