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COMGENEX-ZINC04462535

 MMsINC code: MMs01141170
Type: Neutral
Formula: C23H23F2N3O2
SMILES:   Fc1cc(F)ccc1NC(=O)N(Cc1n(ccc1)Cc1cc(OC)ccc1)CC=C
InChI:   InChI=1/C23H23F2N3O2/c1-3-11-28(23(29)26-22-10-9-18(24)14-21(22)25)16-19-7-5-12-27(19)15-17-6-4-8-20(13-17)30-2/h3-10,12-14H,1,11,15-16H2,2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.452 g/mol  logS: -4.48472  SlogP: 5.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121597  Sterimol/B1: 3.44102  Sterimol/B2: 3.63044  Sterimol/B3: 6.14197
  Sterimol/B4: 8.05263  Sterimol/L: 17.6885 
 
 Surface and Volume Properties
  Accessible surface: 690.546  Positive charged surface: 399.529  Negative charged surface: 291.017  Volume: 391.125
  Hydrophobic surface: 581.797  Hydrophilic surface: 108.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.