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ENAMINE-ZINC06852163

 MMsINC code: MMs01706758
Type: Neutral
Formula: C19H18FN3O2
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)NCC)cc1
InChI:   InChI=1/C19H18FN3O2/c1-3-21-19(24)17-12-23(15-9-7-14(20)8-10-15)22-18(17)13-5-4-6-16(11-13)25-2/h4-12H,3H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.37 g/mol  logS: -4.75267  SlogP: 3.4367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276343  Sterimol/B1: 2.39368  Sterimol/B2: 2.52992  Sterimol/B3: 3.45299
  Sterimol/B4: 12.1345  Sterimol/L: 15.8 
 
 Surface and Volume Properties
  Accessible surface: 608.115  Positive charged surface: 366.258  Negative charged surface: 241.857  Volume: 321.375
  Hydrophobic surface: 515.811  Hydrophilic surface: 92.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.