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COMGENEX-ZINC04156566

 MMsINC code: MMs01129566
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)N1CCCCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H24FN3O/c1-16-8-7-13-26-20(15-24-22(16)26)18(17-9-3-4-10-19(17)23)14-21(27)25-11-5-2-6-12-25/h3-4,7-10,13,15,18H,2,5-6,11-12,14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -3.46071  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127026  Sterimol/B1: 2.51941  Sterimol/B2: 3.75901  Sterimol/B3: 5.19253
  Sterimol/B4: 8.43298  Sterimol/L: 16.5415 
 
 Surface and Volume Properties
  Accessible surface: 621.302  Positive charged surface: 411.032  Negative charged surface: 210.269  Volume: 358.75
  Hydrophobic surface: 590.281  Hydrophilic surface: 31.021
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.