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NCID-ZINC01591905

 MMsINC code: MMs02246443
Type: Ionized
Formula: C18H27ClN3+
SMILES:   Clc1cc2nc(NC(CCC[NH+](CC)CC)C)ccc2cc1
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)20-18-11-9-15-8-10-16(19)13-17(15)21-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -4.0741  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914954  Sterimol/B1: 2.53905  Sterimol/B2: 5.23919  Sterimol/B3: 5.55597
  Sterimol/B4: 6.00416  Sterimol/L: 16.9201 
 
 Surface and Volume Properties
  Accessible surface: 634.099  Positive charged surface: 406.386  Negative charged surface: 222.431  Volume: 338.5
  Hydrophobic surface: 523.564  Hydrophilic surface: 110.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02246441
NCID-ZINC01591905