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ENAMINE-ZINC02721320

 MMsINC code: MMs01286301
Type: Neutral
Formula: C22H28N3O3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(C)c1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C22H27N3O3/c1-5-6-13-25-18-10-8-7-9-17(18)24-21(25)15(2)23-22(26)16-11-12-19(27-3)20(14-16)28-4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -4.89222  SlogP: 4.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124873  Sterimol/B1: 2.28283  Sterimol/B2: 3.76109  Sterimol/B3: 4.65676
  Sterimol/B4: 8.82654  Sterimol/L: 17.4458 
 
 Surface and Volume Properties
  Accessible surface: 655.926  Positive charged surface: 478.786  Negative charged surface: 177.139  Volume: 390.875
  Hydrophobic surface: 540.279  Hydrophilic surface: 115.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01286302
ENAMINE-ZINC02721320