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COMGENEX-ZINC04372045

 MMsINC code: MMs01133225
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCc2ncccc2)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-20-10-4-6-16(12-20)21-14-22(23(29)26-15-18-8-2-3-11-25-18)28(27-21)19-9-5-7-17(24)13-19/h2-14H,15H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=95.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -5.68037  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404827  Sterimol/B1: 3.69968  Sterimol/B2: 3.83503  Sterimol/B3: 4.25054
  Sterimol/B4: 10.2852  Sterimol/L: 18.0421 
 
 Surface and Volume Properties
  Accessible surface: 708.882  Positive charged surface: 404.813  Negative charged surface: 304.069  Volume: 388.5
  Hydrophobic surface: 633.899  Hydrophilic surface: 74.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.