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IBS-ZINC02150137

 MMsINC code: MMs01795748
Type: Neutral
Formula: C22H38N2O5
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(CNCCN2CCOCC2)C1=O
InChI:   InChI=1/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18+,20-,21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=185.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.555 g/mol  logS: -1.78861  SlogP: 1.1862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670478  Sterimol/B1: 2.98846  Sterimol/B2: 3.04858  Sterimol/B3: 5.21563
  Sterimol/B4: 6.88771  Sterimol/L: 18.6314 
 
 Surface and Volume Properties
  Accessible surface: 656.381  Positive charged surface: 530.561  Negative charged surface: 125.82  Volume: 403
  Hydrophobic surface: 511.809  Hydrophilic surface: 144.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01795749
IBS-ZINC02150137