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AURORAFEINCHEMIE-ZINC05483226

 MMsINC code: MMs00475735
Type: Neutral
Formula: C19H20FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(CC=C)C2=O)C(C)C)cc1
InChI:   InChI=1/C19H20FN3O3/c1-4-7-23-16(24)13-14(17(23)25)19(22-15(13)9(2)3)11-8-10(20)5-6-12(11)21-18(19)26/h4-6,8-9,13-15,22H,1,7H2,2-3H3,(H,21,26)/t13-,14-,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.385 g/mol  logS: -3.2628  SlogP: 1.6996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196845  Sterimol/B1: 2.21151  Sterimol/B2: 2.57371  Sterimol/B3: 5.15682
  Sterimol/B4: 8.53046  Sterimol/L: 14.2446 
 
 Surface and Volume Properties
  Accessible surface: 546.174  Positive charged surface: 321.143  Negative charged surface: 225.031  Volume: 323.125
  Hydrophobic surface: 349.826  Hydrophilic surface: 196.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.