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ENAMINE-ZINC04977012

 MMsINC code: MMs01570886
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C22H28N2O5/c1-28-18-4-2-17(3-5-18)21(27)23-12-20(26)29-13-19(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,27)(H,24,25)/t14-,15+,16-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.98861  SlogP: 2.0532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223779  Sterimol/B1: 1.969  Sterimol/B2: 3.62297  Sterimol/B3: 3.62599
  Sterimol/B4: 6.48539  Sterimol/L: 22.4816 
 
 Surface and Volume Properties
  Accessible surface: 688.963  Positive charged surface: 507.137  Negative charged surface: 181.827  Volume: 381.5
  Hydrophobic surface: 554.021  Hydrophilic surface: 134.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.