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COMGENEX-ZINC04954949

 MMsINC code: MMs01171750
Type: Ionized
Formula: C23H26ClN4O+
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCC[NH+]1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H25ClN4O/c24-19-11-5-6-12-21(19)28-22(17-20(26-28)18-9-3-1-4-10-18)23(29)25-13-16-27-14-7-2-8-15-27/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.941 g/mol  logS: -5.59496  SlogP: 2.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033642  Sterimol/B1: 3.3453  Sterimol/B2: 3.44036  Sterimol/B3: 3.94796
  Sterimol/B4: 8.19914  Sterimol/L: 20.1003 
 
 Surface and Volume Properties
  Accessible surface: 690.326  Positive charged surface: 423.982  Negative charged surface: 266.345  Volume: 403.125
  Hydrophobic surface: 616.616  Hydrophilic surface: 73.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01171749
COMGENEX-ZINC04954949