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COMGENEX-ZINC06777184

 MMsINC code: MMs01209506
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H26F2N2O3/c1-13(2)11-23-18(25)17-12-27-20(6-4-3-5-7-20)24(17)19(26)14-8-15(21)10-16(22)9-14/h8-10,13,17H,3-7,11-12H2,1-2H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -4.73688  SlogP: 3.2384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117666  Sterimol/B1: 2.61974  Sterimol/B2: 4.30951  Sterimol/B3: 5.04249
  Sterimol/B4: 6.78733  Sterimol/L: 15.2973 
 
 Surface and Volume Properties
  Accessible surface: 568.115  Positive charged surface: 378.166  Negative charged surface: 189.949  Volume: 345.75
  Hydrophobic surface: 497.981  Hydrophilic surface: 70.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.