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PUBCHEM-ZINC04156919

 MMsINC code: MMs03094538
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1ccc(cc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H22N4O3/c1-14-4-3-5-16(12-14)23-22(28)26-11-10-19-18(13-26)21(27)25-20(24-19)15-6-8-17(29-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,23,28)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=65.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.02961  SlogP: 3.07192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309718  Sterimol/B1: 2.38695  Sterimol/B2: 3.38508  Sterimol/B3: 4.11094
  Sterimol/B4: 7.06425  Sterimol/L: 21.8175 
 
 Surface and Volume Properties
  Accessible surface: 668.34  Positive charged surface: 444.225  Negative charged surface: 224.115  Volume: 368.375
  Hydrophobic surface: 545.888  Hydrophilic surface: 122.452
 
 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.