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ENAMINE-ZINC05212624

 MMsINC code: MMs01598504
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC(OC(C(=O)Nc1ccc(cc1)CC)C)=O
InChI:   InChI=1/C22H26N2O5/c1-4-16-6-10-18(11-7-16)24-21(26)15(3)29-20(25)14-23-22(27)17-8-12-19(13-9-17)28-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -5.62955  SlogP: 2.94787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229069  Sterimol/B1: 3.47975  Sterimol/B2: 4.32374  Sterimol/B3: 4.64035
  Sterimol/B4: 5.02676  Sterimol/L: 25.5019 
 
 Surface and Volume Properties
  Accessible surface: 750.143  Positive charged surface: 475.982  Negative charged surface: 274.161  Volume: 389.875
  Hydrophobic surface: 554.683  Hydrophilic surface: 195.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.