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AURORAFEINCHEMIE-ZINC04045825

 MMsINC code: MMs00464522
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccc(cc2)CC)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-2-13-7-9-14(10-8-13)22-19(25)17-11-12-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-10,17,20H,2,11-12H2,1H3,(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)=84.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.05442  SlogP: 3.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812328  Sterimol/B1: 3.29199  Sterimol/B2: 4.67902  Sterimol/B3: 4.684
  Sterimol/B4: 6.48326  Sterimol/L: 16.5148 
 
 Surface and Volume Properties
  Accessible surface: 614.37  Positive charged surface: 367.227  Negative charged surface: 247.143  Volume: 341.25
  Hydrophobic surface: 475.611  Hydrophilic surface: 138.759
 
 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.