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ENAMINE-ZINC03606776

 MMsINC code: MMs01522751
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C
InChI:   InChI=1/C22H28N2O5/c1-6-29-16-9-7-15(8-10-16)21(25)24-20(14(2)3)22(26)23-18-12-11-17(27-4)13-19(18)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)=129.36 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: 0.0421373  Sterimol/B1: 3.3505  Sterimol/B2: 3.78487  Sterimol/B3: 4.59399
  Sterimol/B4: 8.54771  Sterimol/L: 19.4425 
 
 Surface and Volume Properties
  Accessible surface: 717.434  Positive charged surface: 511.801  Negative charged surface: 205.633  Volume: 392.75
  Hydrophobic surface: 584.407  Hydrophilic surface: 133.027
 
 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.