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ASINEX-ZINC04170666

 MMsINC code: MMs00314713
Type: Ionized
Formula: C20H27N2O6+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H26N2O6/c1-13(23)17-18(14-4-5-15(26-2)16(12-14)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,17-18H,6-11H2,1-3H3/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -2.26614  SlogP: -0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181082  Sterimol/B1: 3.33879  Sterimol/B2: 4.34667  Sterimol/B3: 4.78577
  Sterimol/B4: 9.04103  Sterimol/L: 14.892 
 
 Surface and Volume Properties
  Accessible surface: 646.846  Positive charged surface: 502.451  Negative charged surface: 144.395  Volume: 375.25
  Hydrophobic surface: 495.484  Hydrophilic surface: 151.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00314708
ASINEX-ZINC04170666