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PUBCHEM-ZINC04156223

 MMsINC code: MMs03094400
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1cc(ccc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H22N4O3/c1-14-6-3-4-9-18(14)24-22(28)26-11-10-19-17(13-26)21(27)25-20(23-19)15-7-5-8-16(12-15)29-2/h3-9,12H,10-11,13H2,1-2H3,(H,24,28)(H,23,25,27)

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Potential Energy
Epot(MMFF94)=75.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.71616  SlogP: 3.07192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450782  Sterimol/B1: 2.13107  Sterimol/B2: 3.05573  Sterimol/B3: 4.72611
  Sterimol/B4: 6.98553  Sterimol/L: 20.3371 
 
 Surface and Volume Properties
  Accessible surface: 658.012  Positive charged surface: 434.309  Negative charged surface: 223.703  Volume: 365.625
  Hydrophobic surface: 542.89  Hydrophilic surface: 115.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.