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ENAMINE-ZINC03444719

 MMsINC code: MMs01446528
Type: Ionized
Formula: C22H31N2O6+
SMILES:   O(C)c1cc(OC)c(OC)cc1C(=O)NCC([NH+](C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H30N2O6/c1-24(2)16(14-8-9-17(26-3)19(10-14)28-5)13-23-22(25)15-11-20(29-6)21(30-7)12-18(15)27-4/h8-12,16H,13H2,1-7H3,(H,23,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.498 g/mol  logS: -3.42431  SlogP: 1.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876947  Sterimol/B1: 2.60926  Sterimol/B2: 4.20828  Sterimol/B3: 5.23708
  Sterimol/B4: 8.44906  Sterimol/L: 20.7234 
 
 Surface and Volume Properties
  Accessible surface: 738.028  Positive charged surface: 656.068  Negative charged surface: 81.9603  Volume: 417.125
  Hydrophobic surface: 657.233  Hydrophilic surface: 80.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01446527
ENAMINE-ZINC03444719