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OTAVA-ZINC01805864

 MMsINC code: MMs02564434
Type: Neutral
Formula: C24H21NO3
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2cc(OC)ccc2OC)/C=C1c1ccccc1
InChI:   InChI=1/C24H21NO3/c1-16-9-11-22-19(13-16)20(15-24(28-22)17-7-5-4-6-8-17)25-21-14-18(26-2)10-12-23(21)27-3/h4-15H,1-3H3/b25-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -7.0418  SlogP: 5.56652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12724  Sterimol/B1: 3.5519  Sterimol/B2: 3.80192  Sterimol/B3: 5.23428
  Sterimol/B4: 10.501  Sterimol/L: 15.043 
 
 Surface and Volume Properties
  Accessible surface: 656.118  Positive charged surface: 432.589  Negative charged surface: 223.529  Volume: 367.75
  Hydrophobic surface: 631.353  Hydrophilic surface: 24.765
 
 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.