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PUBCHEM-ZINC05930129

 MMsINC code: MMs03448921
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(N(C)C)CC1)C
InChI:   InChI=1/C19H22FN3O4/c1-10-9-27-18-15-12(17(24)13(19(25)26)8-23(10)15)6-14(20)16(18)22-5-4-11(7-22)21(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,25,26)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.4 g/mol  logS: -3.04136  SlogP: 1.7181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886631  Sterimol/B1: 2.56984  Sterimol/B2: 2.81252  Sterimol/B3: 5.3332
  Sterimol/B4: 7.79461  Sterimol/L: 17.1507 
 
 Surface and Volume Properties
  Accessible surface: 594.363  Positive charged surface: 447.419  Negative charged surface: 146.944  Volume: 339.5
  Hydrophobic surface: 424.666  Hydrophilic surface: 169.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.