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OTAVA-ZINC01993118

 MMsINC code: MMs02579177
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\c2ccc(N(C)C)cc2)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C26H26N2O3/c1-5-30-22-14-15-25-23(16-22)24(27-19-8-10-20(11-9-19)28(2)3)17-26(31-25)18-6-12-21(29-4)13-7-18/h6-17H,5H2,1-4H3/b27-24+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.8225  SlogP: 5.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245677  Sterimol/B1: 3.2414  Sterimol/B2: 3.3913  Sterimol/B3: 5.63186
  Sterimol/B4: 9.07785  Sterimol/L: 18.3453 
 
 Surface and Volume Properties
  Accessible surface: 738.081  Positive charged surface: 526.071  Negative charged surface: 212.01  Volume: 414.875
  Hydrophobic surface: 685.185  Hydrophilic surface: 52.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.