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ASINEX-ZINC04943192

 MMsINC code: MMs00407721
Type: Neutral
Formula: C19H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1CN1CCOCC1)cccc2
InChI:   InChI=1/C19H19Cl2N3O/c20-15-6-5-14(16(21)11-15)12-24-18-4-2-1-3-17(18)22-19(24)13-23-7-9-25-10-8-23/h1-6,11H,7-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.287 g/mol  logS: -4.92982  SlogP: 4.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169586  Sterimol/B1: 2.33343  Sterimol/B2: 3.11205  Sterimol/B3: 4.89047
  Sterimol/B4: 11.2685  Sterimol/L: 13.2742 
 
 Surface and Volume Properties
  Accessible surface: 576.594  Positive charged surface: 324.183  Negative charged surface: 252.411  Volume: 337.875
  Hydrophobic surface: 525.823  Hydrophilic surface: 50.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00407722
ASINEX-ZINC04943192