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COMGENEX-ZINC06835223

 MMsINC code: MMs01214081
Type: Neutral
Formula: C21H27FN2O4
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC1OCCC1
InChI:   InChI=1/C21H27FN2O4/c22-16-7-4-6-15(12-16)20(26)24-18(14-28-21(24)9-2-1-3-10-21)19(25)23-13-17-8-5-11-27-17/h4,6-7,12,17-18H,1-3,5,8-11,13-14H2,(H,23,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -4.40617  SlogP: 2.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755639  Sterimol/B1: 2.46713  Sterimol/B2: 3.8121  Sterimol/B3: 3.93985
  Sterimol/B4: 8.72321  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 594.041  Positive charged surface: 427.858  Negative charged surface: 166.182  Volume: 359.125
  Hydrophobic surface: 550.537  Hydrophilic surface: 43.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.