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CHEMBRIDGE-ZINC01910695

 MMsINC code: MMs00699876
Type: Tautomer
Formula: C19H21ClN4
SMILES:   Clc1cc(ccc1)-c1nc(NCCCN(C)C)c2c(n1)cccc2
InChI:   InChI=1/C19H21ClN4/c1-24(2)12-6-11-21-19-16-9-3-4-10-17(16)22-18(23-19)14-7-5-8-15(20)13-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.858 g/mol  logS: -5.76175  SlogP: 4.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02108  Sterimol/B1: 2.43628  Sterimol/B2: 3.81715  Sterimol/B3: 6.0502
  Sterimol/B4: 8.46082  Sterimol/L: 16.2532 
 
 Surface and Volume Properties
  Accessible surface: 628.741  Positive charged surface: 397.547  Negative charged surface: 219.532  Volume: 335.875
  Hydrophobic surface: 580.281  Hydrophilic surface: 48.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00699875
CHEMBRIDGE-ZINC01910695