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AURORAFEINCHEMIE-ZINC04090173

 MMsINC code: MMs00468513
Type: Neutral
Formula: C22H21N3O4
SMILES:   Oc1cc2c([nH]cc2CC(NC(=O)CCc2c3c([nH]c2)cccc3)C(O)=O)cc1
InChI:   InChI=1/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -3.51746  SlogP: 3.09944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112395  Sterimol/B1: 2.33752  Sterimol/B2: 4.29975  Sterimol/B3: 6.05104
  Sterimol/B4: 7.75421  Sterimol/L: 15.0244 
 
 Surface and Volume Properties
  Accessible surface: 654.792  Positive charged surface: 387.63  Negative charged surface: 259.768  Volume: 369.375
  Hydrophobic surface: 397.916  Hydrophilic surface: 256.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00468514
AURORAFEINCHEMIE-ZINC04090173