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ASINEX-ZINC00796601

 MMsINC code: MMs00167983
Type: Neutral
Formula: C19H22ClN5O2
SMILES:   Clc1ccccc1Cn1c2c(nc1NC1CCCCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H22ClN5O2/c1-24-16-15(17(26)23-19(24)27)25(11-12-7-5-6-10-14(12)20)18(22-16)21-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,21,22)(H,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.50529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.871 g/mol  logS: -5.16585  SlogP: 3.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138359  Sterimol/B1: 2.16661  Sterimol/B2: 3.13039  Sterimol/B3: 4.7334
  Sterimol/B4: 10.453  Sterimol/L: 13.8403 
 
 Surface and Volume Properties
  Accessible surface: 596.213  Positive charged surface: 408.509  Negative charged surface: 187.704  Volume: 352.625
  Hydrophobic surface: 459.54  Hydrophilic surface: 136.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.