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COMGENEX-ZINC06801696

 MMsINC code: MMs01211072
Type: Neutral
Formula: C22H27F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CCCC1
InChI:   InChI=1/C22H27F3N2O3/c1-15-7-9-21(10-8-15)27(18(14-30-21)20(29)26-11-2-3-12-26)19(28)16-5-4-6-17(13-16)22(23,24)25/h4-6,13,15,18H,2-3,7-12,14H2,1H3/t15-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=392.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.463 g/mol  logS: -5.43433  SlogP: 4.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727528  Sterimol/B1: 2.31203  Sterimol/B2: 3.30308  Sterimol/B3: 4.32936
  Sterimol/B4: 10.5772  Sterimol/L: 15.3879 
 
 Surface and Volume Properties
  Accessible surface: 626.183  Positive charged surface: 383.3  Negative charged surface: 242.883  Volume: 371
  Hydrophobic surface: 457.657  Hydrophilic surface: 168.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.