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CHEMDIV-ZINC06752943

 MMsINC code: MMs01016118
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccccc1C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H18FN3O2/c1-2-11-24-19(12-7-3-5-9-14(12)21)16-17(22-23-18(16)20(24)26)13-8-4-6-10-15(13)25/h3-10,19,25H,2,11H2,1H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -4.76147  SlogP: 3.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213655  Sterimol/B1: 3.34403  Sterimol/B2: 5.2914  Sterimol/B3: 5.9425
  Sterimol/B4: 5.99434  Sterimol/L: 14.8317 
 
 Surface and Volume Properties
  Accessible surface: 567.918  Positive charged surface: 342.366  Negative charged surface: 225.551  Volume: 326.125
  Hydrophobic surface: 402.472  Hydrophilic surface: 165.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.