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OTAVA-ZINC05297201

 MMsINC code: MMs02591918
Type: Neutral
Formula: C25H24N4O4
SMILES:   O(C)c1ccc2c(cccc2)c1-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1cc(OC)c(OC
)cc1
InChI:   InChI=1/C25H24N4O4/c1-15(17-10-11-21(31-2)23(13-17)33-4)26-29-25(30)20-14-19(27-28-20)24-18-8-6-5-7-16(18)9-12-22(24)32-3/h5-14H,1-4H3,(H,27,28)(H,29,30)/b26-15+

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Potential Energy
Epot(MMFF94)=163.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.491 g/mol  logS: -6.85747  SlogP: 4.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279428  Sterimol/B1: 2.47969  Sterimol/B2: 3.17408  Sterimol/B3: 4.98518
  Sterimol/B4: 8.01029  Sterimol/L: 22.8905 
 
 Surface and Volume Properties
  Accessible surface: 758.832  Positive charged surface: 507.616  Negative charged surface: 238.779  Volume: 421.5
  Hydrophobic surface: 633.162  Hydrophilic surface: 125.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.