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COMGENEX-ZINC04382508

 MMsINC code: MMs01135899
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)N1CCCCC1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H24FN3O/c1-16-9-12-26-20(15-24-21(26)13-16)18(17-7-3-4-8-19(17)23)14-22(27)25-10-5-2-6-11-25/h3-4,7-9,12-13,15,18H,2,5-6,10-11,14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -3.77416  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120553  Sterimol/B1: 2.58406  Sterimol/B2: 3.22222  Sterimol/B3: 4.76862
  Sterimol/B4: 8.90014  Sterimol/L: 16.7159 
 
 Surface and Volume Properties
  Accessible surface: 624.054  Positive charged surface: 411.048  Negative charged surface: 213.007  Volume: 357.625
  Hydrophobic surface: 587.951  Hydrophilic surface: 36.103
 
 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.