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ENAMINE-ZINC04485364

 MMsINC code: MMs01541678
Type: Neutral
Formula: C22H26N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)NC(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C22H25N3O3/c1-15(2)12-17-7-9-18(10-8-17)16(3)23-21(26)14-28-22(27)19-13-25-11-5-4-6-20(25)24-19/h4-11,13,15-16H,12,14H2,1-3H3,(H,23,26)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.41324  SlogP: 3.12787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319904  Sterimol/B1: 3.39777  Sterimol/B2: 3.48332  Sterimol/B3: 4.76006
  Sterimol/B4: 5.30777  Sterimol/L: 23.5484 
 
 Surface and Volume Properties
  Accessible surface: 715.678  Positive charged surface: 494.429  Negative charged surface: 221.249  Volume: 382.875
  Hydrophobic surface: 501.412  Hydrophilic surface: 214.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01541679
ENAMINE-ZINC04485364