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IBS-ZINC03607120

 MMsINC code: MMs01870713
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(NCC1)C
InChI:   InChI=1/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.4 g/mol  logS: -3.11218  SlogP: 1.766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115689  Sterimol/B1: 2.42406  Sterimol/B2: 4.59592  Sterimol/B3: 5.89773
  Sterimol/B4: 5.99726  Sterimol/L: 15.8834 
 
 Surface and Volume Properties
  Accessible surface: 578.447  Positive charged surface: 408.265  Negative charged surface: 170.182  Volume: 337.5
  Hydrophobic surface: 365.408  Hydrophilic surface: 213.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.