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COMGENEX-ZINC06801672

 MMsINC code: MMs01211046
Type: Neutral
Formula: C25H26F2N2O
SMILES:   Fc1cccc(F)c1Cn1c2c(CCCC2)c(C)c1C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C25H26F2N2O/c1-17-19-11-6-7-14-23(19)29(16-20-21(26)12-8-13-22(20)27)24(17)25(30)28(2)15-18-9-4-3-5-10-18/h3-5,8-10,12-13H,6-7,11,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.492 g/mol  logS: -5.29021  SlogP: 5.80676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149733  Sterimol/B1: 2.60723  Sterimol/B2: 3.64616  Sterimol/B3: 5.72065
  Sterimol/B4: 8.33906  Sterimol/L: 15.606 
 
 Surface and Volume Properties
  Accessible surface: 635.009  Positive charged surface: 426.597  Negative charged surface: 208.412  Volume: 400.75
  Hydrophobic surface: 606.645  Hydrophilic surface: 28.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.