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ENAMINE-ZINC06602367

 MMsINC code: MMs01683531
Type: Ionized
Formula: C22H27N2O5+
SMILES:   O1CCOc2c1cc(NC(=O)C([NH+]1CCc3cc(OC)c(OC)cc3C1)C)cc2
InChI:   InChI=1/C22H26N2O5/c1-14(22(25)23-17-4-5-18-21(12-17)29-9-8-28-18)24-7-6-15-10-19(26-2)20(27-3)11-16(15)13-24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,23,25)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -4.08981  SlogP: 1.70957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425482  Sterimol/B1: 2.14597  Sterimol/B2: 2.91741  Sterimol/B3: 5.85132
  Sterimol/B4: 6.58376  Sterimol/L: 20.9477 
 
 Surface and Volume Properties
  Accessible surface: 687.238  Positive charged surface: 538.583  Negative charged surface: 148.656  Volume: 388.625
  Hydrophobic surface: 596.33  Hydrophilic surface: 90.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01683530
ENAMINE-ZINC06602367