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ENAMINE-ZINC03238020

 MMsINC code: MMs01323154
Type: Neutral
Formula: C24H20N2O2
SMILES:   O(C(=O)C)c1ccccc1-c1c(n(nc1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H20N2O2/c1-17-23(21-15-9-10-16-22(21)28-18(2)27)24(19-11-5-3-6-12-19)26(25-17)20-13-7-4-8-14-20/h3-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -7.02726  SlogP: 5.44002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243771  Sterimol/B1: 2.27119  Sterimol/B2: 3.00172  Sterimol/B3: 6.6281
  Sterimol/B4: 9.31401  Sterimol/L: 14.7974 
 
 Surface and Volume Properties
  Accessible surface: 613.184  Positive charged surface: 348.109  Negative charged surface: 265.075  Volume: 366.75
  Hydrophobic surface: 577.196  Hydrophilic surface: 35.988
 
 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.