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PUBCHEM-ZINC02042640

 MMsINC code: MMs02863667
Type: Ionized
Formula: C17H26ClN4+
SMILES:   Clc1cc2ncnc(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)21-17-15-9-8-14(18)11-16(15)19-12-20-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,19,20,21)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -4.2351  SlogP: 2.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102324  Sterimol/B1: 3.0428  Sterimol/B2: 3.78979  Sterimol/B3: 4.1118
  Sterimol/B4: 8.91032  Sterimol/L: 16.1173 
 
 Surface and Volume Properties
  Accessible surface: 615.541  Positive charged surface: 414.378  Negative charged surface: 196.026  Volume: 332.5
  Hydrophobic surface: 468.705  Hydrophilic surface: 146.836
 
 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:


MMs02863666
PUBCHEM-ZINC02042640