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AURORAFEINCHEMIE-ZINC04045372

 MMsINC code: MMs00464451
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cccc(C)c2C)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-12-6-5-9-16(13(12)2)22-19(25)17-10-11-18(24)23(17)20-14-7-3-4-8-15(14)21(26)27-20/h3-9,17,20H,10-11H2,1-2H3,(H,22,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.69967  SlogP: 3.19764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855202  Sterimol/B1: 3.38356  Sterimol/B2: 4.12532  Sterimol/B3: 4.22725
  Sterimol/B4: 6.48135  Sterimol/L: 15.8937 
 
 Surface and Volume Properties
  Accessible surface: 591.846  Positive charged surface: 342.593  Negative charged surface: 249.253  Volume: 339.75
  Hydrophobic surface: 485.177  Hydrophilic surface: 106.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.