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PUBCHEM-ZINC06864464

 MMsINC code: MMs03882639
Type: Neutral
Formula: C22H30N2O6
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)NCCOCCO)c1ccccc1
InChI:   InChI=1/C22H30N2O6/c25-12-14-29-13-11-23-20(26)15-18-9-5-2-6-10-21(27)30-19(16-24-22(18)28)17-7-3-1-4-8-17/h1-5,7-8,18-19,25H,6,9-16H2,(H,23,26)(H,24,28)/b5-2+/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -1.99067  SlogP: 1.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141766  Sterimol/B1: 2.646  Sterimol/B2: 3.37797  Sterimol/B3: 6.049
  Sterimol/B4: 8.15807  Sterimol/L: 16.1251 
 
 Surface and Volume Properties
  Accessible surface: 664.372  Positive charged surface: 501.058  Negative charged surface: 163.314  Volume: 398
  Hydrophobic surface: 518.727  Hydrophilic surface: 145.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.