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COMGENEX-ZINC06776046

 MMsINC code: MMs01208254
Type: Neutral
Formula: C24H26F2N2O
SMILES:   Fc1cc(ccc1F)Cn1c(C(=O)NC(C)c2ccccc2)c(C)c(CC)c1C
InChI:   InChI=1/C24H26F2N2O/c1-5-20-15(2)23(24(29)27-16(3)19-9-7-6-8-10-19)28(17(20)4)14-18-11-12-21(25)22(26)13-18/h6-13,16H,5,14H2,1-4H3,(H,27,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.481 g/mol  logS: -5.62368  SlogP: 5.84671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170743  Sterimol/B1: 3.86402  Sterimol/B2: 4.6794  Sterimol/B3: 4.81309
  Sterimol/B4: 7.05141  Sterimol/L: 16.1867 
 
 Surface and Volume Properties
  Accessible surface: 622.091  Positive charged surface: 348.945  Negative charged surface: 273.146  Volume: 385.625
  Hydrophobic surface: 543.422  Hydrophilic surface: 78.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.