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AURORAFEINCHEMIE-ZINC04046665

 MMsINC code: MMs00464651
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCc2c3c([nH]c2)cccc3)c2c(cccc2)C1=O
InChI:   InChI=1/C23H21N3O4/c27-20-10-9-19(26(20)22-16-6-1-2-7-17(16)23(29)30-22)21(28)24-12-11-14-13-25-18-8-4-3-5-15(14)18/h1-8,13,19,22,25H,9-12H2,(H,24,28)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.36069  SlogP: 2.78227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106633  Sterimol/B1: 2.55075  Sterimol/B2: 4.41124  Sterimol/B3: 6.43742
  Sterimol/B4: 6.49969  Sterimol/L: 17.0279 
 
 Surface and Volume Properties
  Accessible surface: 665.162  Positive charged surface: 395.488  Negative charged surface: 264.955  Volume: 374.125
  Hydrophobic surface: 504.349  Hydrophilic surface: 160.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.