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IFLAB-ZINC04941126

 MMsINC code: MMs02068371
Type: Neutral
Formula: C22H19ClN4O
SMILES:   Clc1c2c(ncc1C(=O)Nc1cc(cc(c1)C)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C22H19ClN4O/c1-13-9-14(2)11-16(10-13)25-22(28)18-12-24-21-19(20(18)23)15(3)26-27(21)17-7-5-4-6-8-17/h4-12H,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=129.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.874 g/mol  logS: -7.3299  SlogP: 5.25146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259543  Sterimol/B1: 2.69169  Sterimol/B2: 2.70329  Sterimol/B3: 4.22088
  Sterimol/B4: 8.56915  Sterimol/L: 18.6185 
 
 Surface and Volume Properties
  Accessible surface: 659.485  Positive charged surface: 379.224  Negative charged surface: 274.582  Volume: 368.375
  Hydrophobic surface: 615.772  Hydrophilic surface: 43.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.