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CHEMDIV-ZINC02714446

 MMsINC code: MMs00885364
Type: Neutral
Formula: C25H25ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NC2CCCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4/c26-19-12-14-21(15-13-19)30-16-22(18-8-4-3-5-9-18)23-24(27-17-28-25(23)30)29-20-10-6-1-2-7-11-20/h3-5,8-9,12-17,20H,1-2,6-7,10-11H2,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.956 g/mol  logS: -8.78732  SlogP: 6.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063768  Sterimol/B1: 2.3836  Sterimol/B2: 3.26385  Sterimol/B3: 3.86636
  Sterimol/B4: 10.1279  Sterimol/L: 19.0953 
 
 Surface and Volume Properties
  Accessible surface: 682.445  Positive charged surface: 408.464  Negative charged surface: 269.359  Volume: 406
  Hydrophobic surface: 626.843  Hydrophilic surface: 55.602
 
 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.