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PUBCHEM-ZINC03775249

 MMsINC code: MMs03075655
Type: Neutral
Formula: C18H20FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N)C(OC)C1
InChI:   InChI=1/C18H20FN3O4/c1-26-16-8-21(7-13(16)20)15-5-14-10(4-12(15)19)17(23)11(18(24)25)6-22(14)9-2-3-9/h4-6,9,13,16H,2-3,7-8,20H2,1H3,(H,24,25)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.373 g/mol  logS: -2.80165  SlogP: 1.1216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107863  Sterimol/B1: 2.21882  Sterimol/B2: 4.98553  Sterimol/B3: 5.87455
  Sterimol/B4: 6.39611  Sterimol/L: 16.5061 
 
 Surface and Volume Properties
  Accessible surface: 590.01  Positive charged surface: 401.504  Negative charged surface: 188.506  Volume: 323.75
  Hydrophobic surface: 345.038  Hydrophilic surface: 244.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.