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CHEMDIV-ZINC02714888

 MMsINC code: MMs00885419
Type: Neutral
Formula: C24H27ClN5+
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCCC[NH+](C)C)-c2ccccc2)ccc1C
InChI:   InChI=1/C24H26ClN5/c1-17-10-11-19(14-21(17)25)30-15-20(18-8-5-4-6-9-18)22-23(27-16-28-24(22)30)26-12-7-13-29(2)3/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.968 g/mol  logS: -7.0367  SlogP: 3.99582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02832  Sterimol/B1: 3.45816  Sterimol/B2: 3.76578  Sterimol/B3: 4.85609
  Sterimol/B4: 7.37448  Sterimol/L: 20.8658 
 
 Surface and Volume Properties
  Accessible surface: 731.225  Positive charged surface: 503.624  Negative charged surface: 224.328  Volume: 420.375
  Hydrophobic surface: 607.148  Hydrophilic surface: 124.077
 
 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


MMs00885420
CHEMDIV-ZINC02714888