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COMGENEX-ZINC06801291

 MMsINC code: MMs01210629
Type: Neutral
Formula: C25H27FN2O
SMILES:   Fc1ccc(cc1)CNC(=O)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C
InChI:   InChI=1/C25H27FN2O/c1-17-6-5-7-20(14-17)16-28-23-9-4-3-8-22(23)18(2)24(28)25(29)27-15-19-10-12-21(26)13-11-19/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.502 g/mol  logS: -5.57514  SlogP: 5.63388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160005  Sterimol/B1: 2.29239  Sterimol/B2: 4.28352  Sterimol/B3: 7.00871
  Sterimol/B4: 7.32125  Sterimol/L: 16.2642 
 
 Surface and Volume Properties
  Accessible surface: 629.242  Positive charged surface: 398.655  Negative charged surface: 230.587  Volume: 391.125
  Hydrophobic surface: 580.234  Hydrophilic surface: 49.008
 
 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.