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COMGENEX-ZINC06835255

MMsINC code: MMs01214111

Type: Neutral
Formula: C20H24F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H24F2N2O3/c1-12-4-6-20(7-5-12)24(17(11-27-20)18(25)23-16-2-3-16)19(26)13-8-14(21)10-15(22)9-13/h8-10,12,16-17H,2-7,11H2,1H3,(H,23,25)/t12-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=363.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.419 g/mol  logS: -5.07373  SlogP: 2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07899  Sterimol/B1: 2.47939  Sterimol/B2: 3.28582  Sterimol/B3: 4.36422
  Sterimol/B4: 9.49315  Sterimol/L: 15.3832 
 
 Surface and Volume Properties
  Accessible surface: 582.517  Positive charged surface: 374.136  Negative charged surface: 208.382  Volume: 337.875
  Hydrophobic surface: 466.383  Hydrophilic surface: 116.134
 
 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.