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AURORAFEINCHEMIE-ZINC04046278

 MMsINC code: MMs00464589
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NC(CCc2ccccc2)C)c2c(cccc2)C1=O
InChI:   InChI=1/C23H24N2O4/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)19-13-14-20(26)25(19)22-17-9-5-6-10-18(17)23(28)29-22/h2-10,15,19,22H,11-14H2,1H3,(H,24,27)/t15-,19+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.59977  SlogP: 3.07957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118947  Sterimol/B1: 1.969  Sterimol/B2: 3.68124  Sterimol/B3: 5.37215
  Sterimol/B4: 9.06396  Sterimol/L: 16.943 
 
 Surface and Volume Properties
  Accessible surface: 673.607  Positive charged surface: 391.829  Negative charged surface: 281.777  Volume: 378.75
  Hydrophobic surface: 542.925  Hydrophilic surface: 130.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.