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COMGENEX-ZINC06776428

 MMsINC code: MMs01208661
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H26F2N2O3/c1-13(2)11-23-18(25)17-12-27-20(8-4-3-5-9-20)24(17)19(26)15-7-6-14(21)10-16(15)22/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.979 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: 0.121023  Sterimol/B1: 2.61581  Sterimol/B2: 4.26823  Sterimol/B3: 5.05628
  Sterimol/B4: 6.45749  Sterimol/L: 15.2937 
 
 Surface and Volume Properties
  Accessible surface: 571.149  Positive charged surface: 376.081  Negative charged surface: 195.068  Volume: 346.875
  Hydrophobic surface: 501.937  Hydrophilic surface: 69.212
 
 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.