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OTAVA-ZINC01927717

 MMsINC code: MMs02568343
Type: Neutral
Formula: C24H21NO
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2cccc(C)c2C)/C=C1c1ccccc1
InChI:   InChI=1/C24H21NO/c1-16-12-13-23-20(14-16)22(25-21-11-7-8-17(2)18(21)3)15-24(26-23)19-9-5-4-6-10-19/h4-15H,1-3H3/b25-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.438 g/mol  logS: -7.57543  SlogP: 6.16616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792572  Sterimol/B1: 2.06972  Sterimol/B2: 3.82129  Sterimol/B3: 3.91989
  Sterimol/B4: 12.152  Sterimol/L: 14.6319 
 
 Surface and Volume Properties
  Accessible surface: 619.249  Positive charged surface: 361.706  Negative charged surface: 257.542  Volume: 352.125
  Hydrophobic surface: 612.88  Hydrophilic surface: 6.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.