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PUBCHEM-ZINC05930132

 MMsINC code: MMs03448924
Type: Neutral
Formula: C18H20FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(NC)CC1)C
InChI:   InChI=1/C18H20FN3O4/c1-9-8-26-17-14-11(16(23)12(18(24)25)7-22(9)14)5-13(19)15(17)21-4-3-10(6-21)20-2/h5,7,9-10,20H,3-4,6,8H2,1-2H3,(H,24,25)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.373 g/mol  logS: -2.91041  SlogP: 1.3759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663893  Sterimol/B1: 2.56785  Sterimol/B2: 2.72338  Sterimol/B3: 4.47594
  Sterimol/B4: 7.8811  Sterimol/L: 17.0619 
 
 Surface and Volume Properties
  Accessible surface: 576.131  Positive charged surface: 426.084  Negative charged surface: 150.047  Volume: 319.5
  Hydrophobic surface: 383.991  Hydrophilic surface: 192.14
 
 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.