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PUBCHEM-ZINC06301013

 MMsINC code: MMs03665582
Type: Neutral
Formula: C24H22N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)\C=C\c1ccccc1OC)-c1ccc(cc1)C
InChI:   InChI=1/C24H22N4O3/c1-17-9-11-19(12-10-17)23-26-24(25-16-20-7-5-15-31-20)28(27-23)22(29)14-13-18-6-3-4-8-21(18)30-2/h3-15H,16H2,1-2H3,(H,25,26,27)/b14-13+

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Potential Energy
Epot(MMFF94)=119.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -7.66605  SlogP: 5.08722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153649  Sterimol/B1: 2.36591  Sterimol/B2: 3.03394  Sterimol/B3: 3.46555
  Sterimol/B4: 14.0629  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 753.739  Positive charged surface: 436.833  Negative charged surface: 316.906  Volume: 399.5
  Hydrophobic surface: 658.919  Hydrophilic surface: 94.82
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.