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PEAKDALE-ZINC04228474

 MMsINC code: MMs02615689
Type: Ionized
Formula: C23H27ClN5O+
SMILES:   Clc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCC[NH+]2CCOCC2)c1)C
InChI:   InChI=1/C23H26ClN5O/c1-17-27-22(14-23(28-17)26-7-2-8-29-9-11-30-12-10-29)20-13-19(15-25-16-20)18-3-5-21(24)6-4-18/h3-6,13-16H,2,7-12H2,1H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.956 g/mol  logS: -5.05221  SlogP: 2.88452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267846  Sterimol/B1: 2.03516  Sterimol/B2: 3.48632  Sterimol/B3: 4.18746
  Sterimol/B4: 8.99094  Sterimol/L: 23.5322 
 
 Surface and Volume Properties
  Accessible surface: 758.781  Positive charged surface: 525.586  Negative charged surface: 223.873  Volume: 416.75
  Hydrophobic surface: 638.842  Hydrophilic surface: 119.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02615688
PEAKDALE-ZINC04228474