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PUBCHEM-ZINC06043594

 MMsINC code: MMs03510040
Type: Neutral
Formula: C19H21FN2O3
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2ncccc2)c(OC)cc1
InChI:   InChI=1/C19H21FN2O3/c1-25-17-9-8-13(20)12-14(17)18(15-6-2-4-10-21-15)22-11-5-3-7-16(22)19(23)24/h2,4,6,8-10,12,16,18H,3,5,7,11H2,1H3,(H,23,24)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.386 g/mol  logS: -3.01436  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393011  Sterimol/B1: 3.87727  Sterimol/B2: 3.92778  Sterimol/B3: 5.3635
  Sterimol/B4: 7.02613  Sterimol/L: 12.6708 
 
 Surface and Volume Properties
  Accessible surface: 539.503  Positive charged surface: 367.738  Negative charged surface: 171.765  Volume: 318.75
  Hydrophobic surface: 473.463  Hydrophilic surface: 66.04
 
 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.