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ENAMINE-ZINC03606783

 MMsINC code: MMs01522755
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H28N2O5/c1-6-29-18-10-8-7-9-16(18)21(25)24-20(14(2)3)22(26)23-17-12-11-15(27-4)13-19(17)28-5/h7-14,20H,6H2,1-5H3,(H,23,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.73654  SlogP: 3.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102215  Sterimol/B1: 2.95118  Sterimol/B2: 3.41874  Sterimol/B3: 6.63296
  Sterimol/B4: 8.34768  Sterimol/L: 19.1863 
 
 Surface and Volume Properties
  Accessible surface: 708.165  Positive charged surface: 513.713  Negative charged surface: 194.452  Volume: 392
  Hydrophobic surface: 586.509  Hydrophilic surface: 121.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.