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CHEMDIV-ZINC02714982

 MMsINC code: MMs00885447
Type: Tautomer
Formula: C23H24ClN5
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.933 g/mol  logS: -6.90062  SlogP: 5.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386202  Sterimol/B1: 2.33698  Sterimol/B2: 4.33977  Sterimol/B3: 5.9162
  Sterimol/B4: 6.20397  Sterimol/L: 20.9338 
 
 Surface and Volume Properties
  Accessible surface: 690.575  Positive charged surface: 458.883  Negative charged surface: 226.588  Volume: 397.5
  Hydrophobic surface: 619.266  Hydrophilic surface: 71.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00885446
CHEMDIV-ZINC02714982