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COMGENEX-ZINC06833319

 MMsINC code: MMs01212611
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C20H26F2N2O3/c1-3-13(2)23-18(25)17-12-27-20(7-5-4-6-8-20)24(17)19(26)14-9-15(21)11-16(22)10-14/h9-11,13,17H,3-8,12H2,1-2H3,(H,23,25)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -4.86232  SlogP: 3.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148314  Sterimol/B1: 2.65796  Sterimol/B2: 4.69831  Sterimol/B3: 5.33416
  Sterimol/B4: 6.4449  Sterimol/L: 14.1191 
 
 Surface and Volume Properties
  Accessible surface: 553.074  Positive charged surface: 371.431  Negative charged surface: 181.643  Volume: 344.875
  Hydrophobic surface: 487.323  Hydrophilic surface: 65.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.