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CHEMDIV-ZINC01576834

 MMsINC code: MMs00867369
Type: Neutral
Formula: C17H22ClN6+
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C17H21ClN6/c1-3-23(4-2)10-9-19-16-15-11-22-24(17(15)21-12-20-16)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.858 g/mol  logS: -4.42276  SlogP: 1.8055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354889  Sterimol/B1: 2.65744  Sterimol/B2: 2.71278  Sterimol/B3: 4.64617
  Sterimol/B4: 5.93414  Sterimol/L: 20.0646 
 
 Surface and Volume Properties
  Accessible surface: 626.451  Positive charged surface: 411.807  Negative charged surface: 209.243  Volume: 336.5
  Hydrophobic surface: 487.749  Hydrophilic surface: 138.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00867370
CHEMDIV-ZINC01576834