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ASINEX-ZINC00417139

 MMsINC code: MMs00131884
Type: Tautomer
Formula: C19H22ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(c1NCCC(C)C)C(=CC=C2)C
InChI:   InChI=1/C19H22ClN3/c1-13(2)11-12-21-19-18(15-7-9-16(20)10-8-15)22-17-6-4-5-14(3)23(17)19/h4-10,13,21H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.859 g/mol  logS: -5.71849  SlogP: 5.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096204  Sterimol/B1: 2.97144  Sterimol/B2: 3.24205  Sterimol/B3: 3.89175
  Sterimol/B4: 9.17376  Sterimol/L: 13.836 
 
 Surface and Volume Properties
  Accessible surface: 576.247  Positive charged surface: 319.387  Negative charged surface: 256.859  Volume: 327.75
  Hydrophobic surface: 520.329  Hydrophilic surface: 55.918
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00131883
ASINEX-ZINC00417139