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OTAVA-ZINC01805874

 MMsINC code: MMs02564438
Type: Neutral
Formula: C24H21NO2
SMILES:   O1c2c(cc(cc2)C)/C(=N/c2ccc(OCC)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C24H21NO2/c1-3-26-20-12-10-19(11-13-20)25-22-16-24(18-7-5-4-6-8-18)27-23-14-9-17(2)15-21(22)23/h4-16H,3H2,1-2H3/b25-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -7.31863  SlogP: 5.94802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025986  Sterimol/B1: 2.74492  Sterimol/B2: 3.5294  Sterimol/B3: 4.09472
  Sterimol/B4: 8.96172  Sterimol/L: 17.2085 
 
 Surface and Volume Properties
  Accessible surface: 648.771  Positive charged surface: 391.031  Negative charged surface: 257.74  Volume: 360.75
  Hydrophobic surface: 607.247  Hydrophilic surface: 41.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.