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ENAMINE-ZINC05910022

MMsINC code: MMs01645189

Type: Neutral
Formula: C16H18FNO2
SMILES:   Fc1ccccc1COc1ccc(cc1OC)CNC
InChI:   InChI=1/C16H18FNO2/c1-18-10-12-7-8-15(16(9-12)19-2)20-11-13-5-3-4-6-14(13)17/h3-9,18H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.323 g/mol  logS: -3.28902  SlogP: 3.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212911  Sterimol/B1: 2.4902  Sterimol/B2: 3.32363  Sterimol/B3: 3.3548
  Sterimol/B4: 6.83622  Sterimol/L: 17.0077 
 
 Surface and Volume Properties
  Accessible surface: 538.188  Positive charged surface: 377.021  Negative charged surface: 161.167  Volume: 272
  Hydrophobic surface: 498.578  Hydrophilic surface: 39.61
 
 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


MMs01645190
ENAMINE-ZINC05910022