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COMGENEX-ZINC06835238

 MMsINC code: MMs01214094
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1occc1
InChI:   InChI=1/C22H25FN2O4/c1-15-8-10-22(11-9-15)25(21(27)17-6-2-3-7-18(17)23)19(14-29-22)20(26)24-13-16-5-4-12-28-16/h2-7,12,15,19H,8-11,13-14H2,1H3,(H,24,26)/t15-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -5.74584  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11201  Sterimol/B1: 3.3685  Sterimol/B2: 4.40331  Sterimol/B3: 4.5112
  Sterimol/B4: 8.42682  Sterimol/L: 17.0502 
 
 Surface and Volume Properties
  Accessible surface: 653.431  Positive charged surface: 401.597  Negative charged surface: 251.834  Volume: 376.5
  Hydrophobic surface: 571.766  Hydrophilic surface: 81.665
 
 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.