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AURORAFEINCHEMIE-ZINC05347581

 MMsINC code: MMs00474439
Type: Neutral
Formula: C20H22FN3O5
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CCC(O)=O)cc1
InChI:   InChI=1/C20H22FN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)/t12-,14+,15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -3.09698  SlogP: 1.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2543  Sterimol/B1: 2.9984  Sterimol/B2: 4.11675  Sterimol/B3: 4.33492
  Sterimol/B4: 8.58048  Sterimol/L: 14.2667 
 
 Surface and Volume Properties
  Accessible surface: 576.882  Positive charged surface: 347.125  Negative charged surface: 229.757  Volume: 348
  Hydrophobic surface: 332.287  Hydrophilic surface: 244.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00474440
AURORAFEINCHEMIE-ZINC05347581