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ENAMINE-ZINC03606782

 MMsINC code: MMs01522754
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.914 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: 0.0696225  Sterimol/B1: 2.32196  Sterimol/B2: 3.69388  Sterimol/B3: 6.81811
  Sterimol/B4: 7.99708  Sterimol/L: 19.1734 
 
 Surface and Volume Properties
  Accessible surface: 711.579  Positive charged surface: 520.577  Negative charged surface: 191.002  Volume: 392.625
  Hydrophobic surface: 592.761  Hydrophilic surface: 118.818
 
 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.