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COMGENEX-ZINC04720305

 MMsINC code: MMs01155466
Type: Neutral
Formula: C25H24FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)CC(c1cc(OC)ccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H24FN3O2/c1-17-5-4-12-29-23(16-28-25(17)29)22(19-6-3-7-21(13-19)31-2)14-24(30)27-15-18-8-10-20(26)11-9-18/h3-13,16,22H,14-15H2,1-2H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.484 g/mol  logS: -4.63083  SlogP: 5.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105793  Sterimol/B1: 2.33514  Sterimol/B2: 3.4929  Sterimol/B3: 5.43687
  Sterimol/B4: 11.9907  Sterimol/L: 18.2472 
 
 Surface and Volume Properties
  Accessible surface: 723.054  Positive charged surface: 451.598  Negative charged surface: 271.456  Volume: 405
  Hydrophobic surface: 658.786  Hydrophilic surface: 64.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.