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PUBCHEM-ZINC05807597

 MMsINC code: MMs03393772
Type: Ionized
Formula: C17H26ClN4+
SMILES:   Clc1cc2nccc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)21-15-8-9-19-16-11-14(18)12-20-17(15)16/h8-9,11-13H,4-7,10H2,1-3H3,(H,19,21)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -2.4735  SlogP: 2.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14801  Sterimol/B1: 3.14173  Sterimol/B2: 3.89169  Sterimol/B3: 5.67257
  Sterimol/B4: 7.78805  Sterimol/L: 14.9941 
 
 Surface and Volume Properties
  Accessible surface: 626.301  Positive charged surface: 442.556  Negative charged surface: 183.744  Volume: 334.25
  Hydrophobic surface: 502.866  Hydrophilic surface: 123.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03393771
PUBCHEM-ZINC05807597