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NCID-ZINC01663186

 MMsINC code: MMs02299700
Type: Neutral
Formula: C16H21N3O3
SMILES:   O=C(NC(C)(C)C)c1[n+]([O-])c2cc(C)c(cc2[n+]([O-])c1C)C
InChI:   InChI=1/C16H21N3O3/c1-9-7-12-13(8-10(9)2)19(22)14(11(3)18(12)21)15(20)17-16(4,5)6/h7-8H,1-6H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.89257  SlogP: 1.56016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483738  Sterimol/B1: 3.38854  Sterimol/B2: 3.86023  Sterimol/B3: 4.32521
  Sterimol/B4: 5.16255  Sterimol/L: 15.1863 
 
 Surface and Volume Properties
  Accessible surface: 534.377  Positive charged surface: 312.785  Negative charged surface: 221.591  Volume: 295.125
  Hydrophobic surface: 403.71  Hydrophilic surface: 130.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.