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AURORAFEINCHEMIE-ZINC03355248

 MMsINC code: MMs00456080
Type: Neutral
Formula: C23H20N2O5
SMILES:   O=C1N(C(C(C)C)C(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H20N2O5/c1-13(2)20(25-21(27)15-8-3-4-9-16(15)22(25)28)23(29)30-12-19(26)17-11-24-18-10-6-5-7-14(17)18/h3-11,13,20,24H,12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.4628  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352985  Sterimol/B1: 2.51203  Sterimol/B2: 3.08029  Sterimol/B3: 4.71937
  Sterimol/B4: 7.46331  Sterimol/L: 20.5551 
 
 Surface and Volume Properties
  Accessible surface: 664.211  Positive charged surface: 362.601  Negative charged surface: 295.908  Volume: 373.25
  Hydrophobic surface: 476.036  Hydrophilic surface: 188.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.