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ENAMINE-ZINC06653482

 MMsINC code: MMs01693729
Type: Neutral
Formula: C22H17F2N3O
SMILES:   Fc1cc(F)ccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H17F2N3O/c23-15-10-11-16(17(24)13-15)22(28)27-20(12-14-6-2-1-3-7-14)21-25-18-8-4-5-9-19(18)26-21/h1-11,13,20H,12H2,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.394 g/mol  logS: -5.96976  SlogP: 4.65037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451077  Sterimol/B1: 2.98003  Sterimol/B2: 3.07265  Sterimol/B3: 3.40276
  Sterimol/B4: 9.65169  Sterimol/L: 15.9654 
 
 Surface and Volume Properties
  Accessible surface: 603.911  Positive charged surface: 322.999  Negative charged surface: 280.913  Volume: 343.875
  Hydrophobic surface: 555.893  Hydrophilic surface: 48.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.