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ASINEX-ZINC04943194

 MMsINC code: MMs00407726
Type: Ionized
Formula: C19H21ClN3O+
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1C[NH+]1CCOCC1)cccc2
InChI:   InChI=1/C19H20ClN3O/c20-16-5-3-4-15(12-16)13-23-18-7-2-1-6-17(18)21-19(23)14-22-8-10-24-11-9-22/h1-7,12H,8-11,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.85 g/mol  logS: -4.17114  SlogP: 2.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1615  Sterimol/B1: 2.46401  Sterimol/B2: 4.32895  Sterimol/B3: 4.50721
  Sterimol/B4: 10.8505  Sterimol/L: 12.9814 
 
 Surface and Volume Properties
  Accessible surface: 596.503  Positive charged surface: 378.102  Negative charged surface: 218.401  Volume: 333.25
  Hydrophobic surface: 542.781  Hydrophilic surface: 53.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00407725
ASINEX-ZINC04943194