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CHEMDIV-ZINC03656447

 MMsINC code: MMs00915171
Type: Neutral
Formula: C23H26ClN7O
SMILES:   Clc1cc2c(nc(nc2-c2ccccc2)NC=2NCN(CN=2)CCN2CCOCC2)cc1
InChI:   InChI=1/C23H26ClN7O/c24-18-6-7-20-19(14-18)21(17-4-2-1-3-5-17)28-23(27-20)29-22-25-15-31(16-26-22)9-8-30-10-12-32-13-11-30/h1-7,14H,8-13,15-16H2,(H2,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.962 g/mol  logS: -5.65081  SlogP: 2.8705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211354  Sterimol/B1: 2.96693  Sterimol/B2: 3.89465  Sterimol/B3: 3.94767
  Sterimol/B4: 7.95937  Sterimol/L: 21.5812 
 
 Surface and Volume Properties
  Accessible surface: 752.26  Positive charged surface: 511.748  Negative charged surface: 232.388  Volume: 419.75
  Hydrophobic surface: 616.617  Hydrophilic surface: 135.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs00915172
CHEMDIV-ZINC03656447