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COMGENEX-ZINC04382695

 MMsINC code: MMs01135978
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC(C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H26FN3O/c1-15(2)7-9-24-22(27)13-19(17-5-4-6-18(23)12-17)20-14-25-21-11-16(3)8-10-26(20)21/h4-6,8,10-12,14-15,19H,7,9,13H2,1-3H3,(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.68542  SlogP: 4.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858189  Sterimol/B1: 2.47069  Sterimol/B2: 3.26059  Sterimol/B3: 5.02314
  Sterimol/B4: 8.73801  Sterimol/L: 19.6245 
 
 Surface and Volume Properties
  Accessible surface: 671.946  Positive charged surface: 430.264  Negative charged surface: 241.682  Volume: 370.25
  Hydrophobic surface: 575.159  Hydrophilic surface: 96.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.