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ASINEX-ZINC04170662

 MMsINC code: MMs00314707
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/h4-5,12,18,23H,6-11H2,1-3H3/p+1/b17-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -2.3678  SlogP: -0.0012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185849  Sterimol/B1: 2.90933  Sterimol/B2: 3.59399  Sterimol/B3: 6.28265
  Sterimol/B4: 8.19924  Sterimol/L: 16.1318 
 
 Surface and Volume Properties
  Accessible surface: 667.259  Positive charged surface: 513.59  Negative charged surface: 153.669  Volume: 374.875
  Hydrophobic surface: 501.969  Hydrophilic surface: 165.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00314700
ASINEX-ZINC04170662