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AURORAFEINCHEMIE-ZINC04045786

 MMsINC code: MMs00464518
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-/m1/s1

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Potential Energy
Epot(MMFF94)=139.406 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: 0.0542365  Sterimol/B1: 2.42188  Sterimol/B2: 2.70944  Sterimol/B3: 5.73343
  Sterimol/B4: 6.8116  Sterimol/L: 19.5722 
 
 Surface and Volume Properties
  Accessible surface: 678.019  Positive charged surface: 570.676  Negative charged surface: 107.343  Volume: 415.75
  Hydrophobic surface: 539.347  Hydrophilic surface: 138.672
 
 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:


MMs00464517
AURORAFEINCHEMIE-ZINC04045786