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ENAMINE-ZINC05043115

 MMsINC code: MMs01578253
Type: Neutral
Formula: C22H27FN2O5
SMILES:   Fc1ccc(NC(=O)CN(C(=O)COC(=O)C23CC4(O)CC(C2)CC(C3)C4)C)cc1
InChI:   InChI=1/C22H27FN2O5/c1-25(11-18(26)24-17-4-2-16(23)3-5-17)19(27)12-30-20(28)21-7-14-6-15(8-21)10-22(29,9-14)13-21/h2-5,14-15,29H,6-13H2,1H3,(H,24,26)/t14-,15+,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.465 g/mol  logS: -3.90845  SlogP: 2.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550443  Sterimol/B1: 2.48628  Sterimol/B2: 2.68532  Sterimol/B3: 5.13559
  Sterimol/B4: 8.14359  Sterimol/L: 20.0678 
 
 Surface and Volume Properties
  Accessible surface: 686.26  Positive charged surface: 471.406  Negative charged surface: 214.853  Volume: 381.5
  Hydrophobic surface: 549.268  Hydrophilic surface: 136.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.