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ANALYTICONDISCOVERY-ZINC04236466

 MMsINC code: MMs00032310
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1C2C(OCC2OC(=O)NC2CCCCC2)C(NCc2c3c([nH]c2)cccc3)C1
InChI:   InChI=1/C22H29N3O4/c26-22(25-15-6-2-1-3-7-15)29-19-13-28-20-18(12-27-21(19)20)24-11-14-10-23-17-9-5-4-8-16(14)17/h4-5,8-10,15,18-21,23-24H,1-3,6-7,11-13H2,(H,25,26)/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.71877  SlogP: 3.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222749  Sterimol/B1: 2.51782  Sterimol/B2: 3.21139  Sterimol/B3: 3.65705
  Sterimol/B4: 7.09828  Sterimol/L: 22.46 
 
 Surface and Volume Properties
  Accessible surface: 708.716  Positive charged surface: 513.214  Negative charged surface: 190.508  Volume: 387.875
  Hydrophobic surface: 562.41  Hydrophilic surface: 146.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032311
ANALYTICONDISCOVERY-ZINC04236466