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VITASM-ZINC01208058

 MMsINC code: MMs03951002
Type: Ionized
Formula: C22H31N2O2+
SMILES:   OC=1CC(CC(=O)C=1\C=N/C1CC([NH2+]C(C1)(C)C)(C)C)c1ccccc1
InChI:   InChI=1/C22H30N2O2/c1-21(2)12-17(13-22(3,4)24-21)23-14-18-19(25)10-16(11-20(18)26)15-8-6-5-7-9-15/h5-9,14,16-17,24-25H,10-13H2,1-4H3/p+1/b23-14-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.7901e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -3.45908  SlogP: 3.299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145566  Sterimol/B1: 2.68038  Sterimol/B2: 2.78448  Sterimol/B3: 5.79651
  Sterimol/B4: 6.95876  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 621.82  Positive charged surface: 418.423  Negative charged surface: 203.398  Volume: 374.875
  Hydrophobic surface: 472.474  Hydrophilic surface: 149.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03951000
VITASM-ZINC01208058