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PUBCHEM-ZINC04087046

 MMsINC code: MMs03089142
Type: Neutral
Formula: C14H22N2O2
SMILES:   O=[N+]([O-])c1cc(C(C)(C)C)c(N)c(c1)C(C)(C)C
InChI:   InChI=1/C14H22N2O2/c1-13(2,3)10-7-9(16(17)18)8-11(12(10)15)14(4,5)6/h7-8H,15H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -5.30825  SlogP: 3.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150184  Sterimol/B1: 3.58797  Sterimol/B2: 3.66776  Sterimol/B3: 4.28301
  Sterimol/B4: 5.72508  Sterimol/L: 12.1985 
 
 Surface and Volume Properties
  Accessible surface: 461.139  Positive charged surface: 266.542  Negative charged surface: 194.597  Volume: 256.125
  Hydrophobic surface: 270.516  Hydrophilic surface: 190.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.