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IBS-ZINC02150135

 MMsINC code: MMs01795747
Type: Ionized
Formula: C22H39N2O5+
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(CNCC[NH+]2CCOCC2)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/p+1/t16-,17-,18+,20-,21-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.563 g/mol  logS: -1.76422  SlogP: -0.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441049  Sterimol/B1: 2.29766  Sterimol/B2: 3.82368  Sterimol/B3: 4.80814
  Sterimol/B4: 7.56628  Sterimol/L: 19.7531 
 
 Surface and Volume Properties
  Accessible surface: 689.014  Positive charged surface: 578.329  Negative charged surface: 110.685  Volume: 415.5
  Hydrophobic surface: 537.466  Hydrophilic surface: 151.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01795746
IBS-ZINC02150135