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KEYORGANICS-ZINC01384181

 MMsINC code: MMs02095156
Type: Tautomer
Formula: C23H22ClN5
SMILES:   Clc1ccccc1N1CCN(CC1)C=1n2cc(nc2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C23H22ClN5/c1-17-15-22(28-13-11-27(12-14-28)21-10-6-5-9-19(21)24)29-16-20(26-23(29)25-17)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.917 g/mol  logS: -6.62197  SlogP: 4.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376669  Sterimol/B1: 2.09808  Sterimol/B2: 2.97553  Sterimol/B3: 3.8239
  Sterimol/B4: 10.8066  Sterimol/L: 19.2395 
 
 Surface and Volume Properties
  Accessible surface: 681.196  Positive charged surface: 404.993  Negative charged surface: 276.202  Volume: 386.75
  Hydrophobic surface: 596.782  Hydrophilic surface: 84.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02095155
KEYORGANICS-ZINC01384181