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CHEMDIV-ZINC00756772

 MMsINC code: MMs00858673
Type: Neutral
Formula: C21H18ClN5
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2c3CCCCc3ccc2)cc1
InChI:   InChI=1/C21H18ClN5/c22-15-8-10-16(11-9-15)27-21-18(12-25-27)20(23-13-24-21)26-19-7-3-5-14-4-1-2-6-17(14)19/h3,5,7-13H,1-2,4,6H2,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.863 g/mol  logS: -7.28149  SlogP: 5.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165642  Sterimol/B1: 2.55984  Sterimol/B2: 2.64075  Sterimol/B3: 3.45383
  Sterimol/B4: 7.31931  Sterimol/L: 19.7799 
 
 Surface and Volume Properties
  Accessible surface: 620.4  Positive charged surface: 370.624  Negative charged surface: 244.812  Volume: 347.75
  Hydrophobic surface: 558.141  Hydrophilic surface: 62.259
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.