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IBS-ZINC01294395

 MMsINC code: MMs01766161
Type: Tautomer
Formula: C20H25ClN4
SMILES:   Clc1ccccc1CNc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-12-8-7-11-18(19)23-20(25)22-15-16-9-5-6-10-17(16)21/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.901 g/mol  logS: -5.15129  SlogP: 5.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124744  Sterimol/B1: 2.24332  Sterimol/B2: 3.57949  Sterimol/B3: 4.90755
  Sterimol/B4: 10.9715  Sterimol/L: 14.9694 
 
 Surface and Volume Properties
  Accessible surface: 632.484  Positive charged surface: 392.401  Negative charged surface: 240.084  Volume: 360.625
  Hydrophobic surface: 562.13  Hydrophilic surface: 70.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01766160
IBS-ZINC01294395