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ASINEX-ZINC04230816

 MMsINC code: MMs00320249
Type: Ionized
Formula: C19H23ClN5O+
SMILES:   Clc1ccccc1C[NH+](Cc1ccccc1)Cc1nnnn1CCOC
InChI:   InChI=1/C19H22ClN5O/c1-26-12-11-25-19(21-22-23-25)15-24(13-16-7-3-2-4-8-16)14-17-9-5-6-10-18(17)20/h2-10H,11-15H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -3.32108  SlogP: 2.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264462  Sterimol/B1: 2.33751  Sterimol/B2: 4.34385  Sterimol/B3: 4.97768
  Sterimol/B4: 10.9463  Sterimol/L: 13.8577 
 
 Surface and Volume Properties
  Accessible surface: 603.646  Positive charged surface: 386.942  Negative charged surface: 190.613  Volume: 363.75
  Hydrophobic surface: 548.015  Hydrophilic surface: 55.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00320248
ASINEX-ZINC04230816