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PUBCHEM-ZINC05125810

 MMsINC code: MMs03205718
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1cc(ccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C24H20N4O2/c1-30-18-6-2-4-15(12-18)14-25-28-24(29)22-13-21(26-27-22)19-11-10-17-9-8-16-5-3-7-20(19)23(16)17/h2-7,10-14H,8-9H2,1H3,(H,26,27)(H,28,29)/b25-14+

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Potential Energy
Epot(MMFF94)=132.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -7.29635  SlogP: 4.10094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228148  Sterimol/B1: 2.38121  Sterimol/B2: 2.38219  Sterimol/B3: 4.38428
  Sterimol/B4: 5.64004  Sterimol/L: 23.4149 
 
 Surface and Volume Properties
  Accessible surface: 692.83  Positive charged surface: 430.508  Negative charged surface: 251.804  Volume: 380.375
  Hydrophobic surface: 548.117  Hydrophilic surface: 144.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.