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AURORAFEINCHEMIE-ZINC06579203

 MMsINC code: MMs00477084
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1N(CC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C22H23N3O5/c1-30-22(29)18(10-13-11-23-17-9-5-4-6-14(13)17)24-19(26)12-25-20(27)15-7-2-3-8-16(15)21(25)28/h2-6,9,11,15-16,18,23H,7-8,10,12H2,1H3,(H,24,26)/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -2.82474  SlogP: 1.31937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176351  Sterimol/B1: 2.00962  Sterimol/B2: 3.83007  Sterimol/B3: 5.45096
  Sterimol/B4: 10.6749  Sterimol/L: 15.381 
 
 Surface and Volume Properties
  Accessible surface: 677.231  Positive charged surface: 442.923  Negative charged surface: 230.341  Volume: 378.625
  Hydrophobic surface: 483.043  Hydrophilic surface: 194.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.