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ASINEX-ZINC00809903

 MMsINC code: MMs00174743
Type: Neutral
Formula: C25H22FNO2
SMILES:   Fc1ccc(cc1)C1C2=C(N(C3=C1C(=O)c1c3cccc1)CCC)CCCC2=O
InChI:   InChI=1/C25H22FNO2/c1-2-14-27-19-8-5-9-20(28)22(19)21(15-10-12-16(26)13-11-15)23-24(27)17-6-3-4-7-18(17)25(23)29/h3-4,6-7,10-13,21H,2,5,8-9,14H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.454 g/mol  logS: -5.99453  SlogP: 5.2496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188824  Sterimol/B1: 3.77464  Sterimol/B2: 4.12524  Sterimol/B3: 4.6093
  Sterimol/B4: 8.50876  Sterimol/L: 13.6256 
 
 Surface and Volume Properties
  Accessible surface: 606.595  Positive charged surface: 357.203  Negative charged surface: 249.392  Volume: 371.5
  Hydrophobic surface: 515.654  Hydrophilic surface: 90.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.