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CHEMDIV-ZINC06733068

 MMsINC code: MMs01004587
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccc(cc1)C1C2=C(Nc3[nH]nc(c13)-c1ccc(cc1)C)CC(CC2=O)(C)C
InChI:   InChI=1/C25H24FN3O/c1-14-4-6-16(7-5-14)23-22-20(15-8-10-17(26)11-9-15)21-18(27-24(22)29-28-23)12-25(2,3)13-19(21)30/h4-11,20H,12-13H2,1-3H3,(H2,27,28,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=104.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -6.97625  SlogP: 5.72482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19095  Sterimol/B1: 2.45824  Sterimol/B2: 3.53828  Sterimol/B3: 6.52362
  Sterimol/B4: 7.31348  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 635.698  Positive charged surface: 388.272  Negative charged surface: 247.426  Volume: 386.875
  Hydrophobic surface: 497.763  Hydrophilic surface: 137.935
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.