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CHEMDIV-ZINC02714471

 MMsINC code: MMs00885366
Type: Neutral
Formula: C25H19ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3Nc2cc(ccc2)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H19ClN4/c1-17-6-5-9-20(14-17)29-24-23-22(18-7-3-2-4-8-18)15-30(25(23)28-16-27-24)21-12-10-19(26)11-13-21/h2-16H,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.908 g/mol  logS: -9.09874  SlogP: 6.79292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053264  Sterimol/B1: 2.48739  Sterimol/B2: 4.34521  Sterimol/B3: 4.84533
  Sterimol/B4: 7.51959  Sterimol/L: 19.5562 
 
 Surface and Volume Properties
  Accessible surface: 687.962  Positive charged surface: 367.076  Negative charged surface: 315.837  Volume: 394.375
  Hydrophobic surface: 630.171  Hydrophilic surface: 57.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.