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OTAVA-ZINC05551018

 MMsINC code: MMs02600435
Type: Neutral
Formula: C25H22N2O3
SMILES:   O1c2c(/C(=N\c3ccccc3C(=O)N)/C=C1c1ccc(OC)cc1)c(cc(c2)C)C
InChI:   InChI=1/C25H22N2O3/c1-15-12-16(2)24-21(27-20-7-5-4-6-19(20)25(26)28)14-22(30-23(24)13-15)17-8-10-18(29-3)11-9-17/h4-14H,1-3H3,(H2,26,28)/b27-21+

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Potential Energy
Epot(MMFF94)=147.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -7.71746  SlogP: 4.96524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695503  Sterimol/B1: 2.24832  Sterimol/B2: 3.96457  Sterimol/B3: 4.1137
  Sterimol/B4: 11.4349  Sterimol/L: 16.6165 
 
 Surface and Volume Properties
  Accessible surface: 666.64  Positive charged surface: 426.324  Negative charged surface: 240.316  Volume: 385.375
  Hydrophobic surface: 567.727  Hydrophilic surface: 98.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.