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COMGENEX-ZINC04930145

 MMsINC code: MMs01170956
Type: Neutral
Formula: C22H22F2N2O4
SMILES:   Fc1cc(F)ccc1Cn1c2c(occ2)cc1C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C22H22F2N2O4/c1-2-29-22(28)14-5-8-25(9-6-14)21(27)19-12-20-18(7-10-30-20)26(19)13-15-3-4-16(23)11-17(15)24/h3-4,7,10-12,14H,2,5-6,8-9,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.424 g/mol  logS: -4.7314  SlogP: 4.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715192  Sterimol/B1: 3.72954  Sterimol/B2: 4.37901  Sterimol/B3: 5.47792
  Sterimol/B4: 5.81161  Sterimol/L: 18.978 
 
 Surface and Volume Properties
  Accessible surface: 673.577  Positive charged surface: 411.017  Negative charged surface: 262.56  Volume: 373.5
  Hydrophobic surface: 576.405  Hydrophilic surface: 97.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.