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CHEMDIV-ZINC02714982

 MMsINC code: MMs00885446
Type: Neutral
Formula: C23H25ClN5+
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCC[NH+](C)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H24ClN5/c1-28(2)14-6-13-25-22-21-20(17-7-4-3-5-8-17)15-29(23(21)27-16-26-22)19-11-9-18(24)10-12-19/h3-5,7-12,15-16H,6,13-14H2,1-2H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.941 g/mol  logS: -6.87623  SlogP: 3.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03331  Sterimol/B1: 2.62275  Sterimol/B2: 4.54287  Sterimol/B3: 6.01538
  Sterimol/B4: 6.32742  Sterimol/L: 21.0802 
 
 Surface and Volume Properties
  Accessible surface: 704.597  Positive charged surface: 474.913  Negative charged surface: 225.499  Volume: 404
  Hydrophobic surface: 580.817  Hydrophilic surface: 123.78
 
 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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Ions/Tautomers related molecules


MMs00885447
CHEMDIV-ZINC02714982