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CHEMDIV-ZINC06807012

 MMsINC code: MMs01034473
Type: Neutral
Formula: C22H18N4O2
SMILES:   O=C(C)c1cc(NC(=O)c2cnn(c2-n2cccc2)-c2ccccc2)ccc1
InChI:   InChI=1/C22H18N4O2/c1-16(27)17-8-7-9-18(14-17)24-21(28)20-15-23-26(19-10-3-2-4-11-19)22(20)25-12-5-6-13-25/h2-15H,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=118.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -4.2934  SlogP: 4.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273432  Sterimol/B1: 2.34243  Sterimol/B2: 3.55923  Sterimol/B3: 3.92813
  Sterimol/B4: 6.79211  Sterimol/L: 18.0949 
 
 Surface and Volume Properties
  Accessible surface: 623.227  Positive charged surface: 345.306  Negative charged surface: 277.921  Volume: 355.125
  Hydrophobic surface: 521.577  Hydrophilic surface: 101.65
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.