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OTAVA-ZINC01892369

 MMsINC code: MMs02565055
Type: Neutral
Formula: C25H23NO3
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2cc(OC)c(OC)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-4-17-10-12-22-20(14-17)21(16-24(29-22)18-8-6-5-7-9-18)26-19-11-13-23(27-2)25(15-19)28-3/h5-16H,4H2,1-3H3/b26-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -7.55702  SlogP: 5.82047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769681  Sterimol/B1: 2.51045  Sterimol/B2: 4.75193  Sterimol/B3: 5.50297
  Sterimol/B4: 10.3034  Sterimol/L: 16.514 
 
 Surface and Volume Properties
  Accessible surface: 692.001  Positive charged surface: 466.126  Negative charged surface: 225.874  Volume: 384.375
  Hydrophobic surface: 640.702  Hydrophilic surface: 51.299
 
 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


MMs02565056
OTAVA-ZINC01892369