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CHEMDIV-ZINC00112185

 MMsINC code: MMs00833426
Type: Tautomer
Formula: C18H19ClN4
SMILES:   Clc1ccc(cc1)-c1nc(NCCN(C)C)c2c(n1)cccc2
InChI:   InChI=1/C18H19ClN4/c1-23(2)12-11-20-18-15-5-3-4-6-16(15)21-17(22-18)13-7-9-14(19)10-8-13/h3-10H,11-12H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -5.55998  SlogP: 3.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253651  Sterimol/B1: 2.32281  Sterimol/B2: 3.95219  Sterimol/B3: 5.75524
  Sterimol/B4: 8.9159  Sterimol/L: 15.049 
 
 Surface and Volume Properties
  Accessible surface: 602.978  Positive charged surface: 368.967  Negative charged surface: 221.578  Volume: 317.25
  Hydrophobic surface: 554.545  Hydrophilic surface: 48.433
 
 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:


MMs00833425
CHEMDIV-ZINC00112185