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AURORAFEINCHEMIE-ZINC06780003

 MMsINC code: MMs00481655
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)Nc1cc(ccc1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-2-31-25(30)18-12-8-13-20(15-18)26-23(28)22(17-9-4-3-5-10-17)27-16-19-11-6-7-14-21(19)24(27)29/h3-15,22H,2,16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.02069  SlogP: 4.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498912  Sterimol/B1: 3.36641  Sterimol/B2: 4.25927  Sterimol/B3: 4.54331
  Sterimol/B4: 7.63117  Sterimol/L: 20.9471 
 
 Surface and Volume Properties
  Accessible surface: 705.012  Positive charged surface: 423.356  Negative charged surface: 281.656  Volume: 395
  Hydrophobic surface: 587.962  Hydrophilic surface: 117.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.