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ENAMINE-ZINC06587781

 MMsINC code: MMs01679226
Type: Neutral
Formula: C17H25FN2O
SMILES:   Fc1ccccc1CNCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H25FN2O/c1-12-6-5-9-16(13(12)2)20-17(21)11-19-10-14-7-3-4-8-15(14)18/h3-4,7-8,12-13,16,19H,5-6,9-11H2,1-2H3,(H,20,21)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.398 g/mol  logS: -3.78106  SlogP: 3.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560083  Sterimol/B1: 2.63448  Sterimol/B2: 3.15112  Sterimol/B3: 4.42219
  Sterimol/B4: 5.59975  Sterimol/L: 17.3909 
 
 Surface and Volume Properties
  Accessible surface: 559.27  Positive charged surface: 373.213  Negative charged surface: 186.058  Volume: 300.5
  Hydrophobic surface: 474.309  Hydrophilic surface: 84.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.