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AURORAFEINCHEMIE-ZINC06663991

 MMsINC code: MMs00477241
Type: Neutral
Formula: C20H21N3O5
SMILES:   o1c(nnc1COC(=O)C(N1C(=O)C2C(CCCC2)C1=O)C)-c1ccccc1
InChI:   InChI=1/C20H21N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12-,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -5.59118  SlogP: 2.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392161  Sterimol/B1: 2.35758  Sterimol/B2: 2.66856  Sterimol/B3: 5.55988
  Sterimol/B4: 5.85869  Sterimol/L: 20.8397 
 
 Surface and Volume Properties
  Accessible surface: 655.457  Positive charged surface: 402.185  Negative charged surface: 253.272  Volume: 348.25
  Hydrophobic surface: 472.097  Hydrophilic surface: 183.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.