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CHEMBRIDGE-ZINC01205069

 MMsINC code: MMs00687535
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)CC=C
InChI:   InChI=1/C24H20N4O2/c1-2-6-17-9-5-10-20(23(17)29)15-25-28-24(30)22-14-21(26-27-22)19-12-11-16-7-3-4-8-18(16)13-19/h2-5,7-15,29H,1,6H2,(H,26,27)(H,28,30)/b25-15+

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Potential Energy
Epot(MMFF94)=116.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -7.19638  SlogP: 4.42787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817866  Sterimol/B1: 2.097  Sterimol/B2: 2.44326  Sterimol/B3: 3.84299
  Sterimol/B4: 7.82963  Sterimol/L: 22.8692 
 
 Surface and Volume Properties
  Accessible surface: 705.393  Positive charged surface: 398.941  Negative charged surface: 295.855  Volume: 386.5
  Hydrophobic surface: 496.976  Hydrophilic surface: 208.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.