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COMGENEX-ZINC04926687

 MMsINC code: MMs01170141
Type: Neutral
Formula: C24H25FN2O
SMILES:   Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCc1ccccc1
InChI:   InChI=1/C24H25FN2O/c1-17-21-9-5-6-10-22(21)27(16-19-11-13-20(25)14-12-19)23(17)24(28)26-15-18-7-3-2-4-8-18/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.475 g/mol  logS: -5.10122  SlogP: 5.32546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15214  Sterimol/B1: 2.24355  Sterimol/B2: 2.76049  Sterimol/B3: 6.10332
  Sterimol/B4: 9.50115  Sterimol/L: 15.2817 
 
 Surface and Volume Properties
  Accessible surface: 653.539  Positive charged surface: 404.698  Negative charged surface: 248.841  Volume: 378
  Hydrophobic surface: 606.956  Hydrophilic surface: 46.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.