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CHEMDIV-ZINC06747864

 MMsINC code: MMs01010178
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C20H18FN3O2/c1-2-10-24-19(13-4-3-5-15(25)11-13)16-17(22-23-18(16)20(24)26)12-6-8-14(21)9-7-12/h3-9,11,19,25H,2,10H2,1H3,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.0412 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: 0.103685  Sterimol/B1: 2.9047  Sterimol/B2: 4.83847  Sterimol/B3: 5.50922
  Sterimol/B4: 6.00619  Sterimol/L: 14.9932 
 
 Surface and Volume Properties
  Accessible surface: 553.407  Positive charged surface: 326.116  Negative charged surface: 227.292  Volume: 323.625
  Hydrophobic surface: 376.255  Hydrophilic surface: 177.152
 
 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.