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PUBCHEM-ZINC05462909

 MMsINC code: MMs03276879
Type: Ionized
Formula: C12H19N2O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)CC([NH2+]C(C)C)C
InChI:   InChI=1/C12H18N2O2/c1-9(2)13-10(3)8-11-4-6-12(7-5-11)14(15)16/h4-7,9-10,13H,8H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -2.93432  SlogP: 1.49757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203888  Sterimol/B1: 2.28664  Sterimol/B2: 2.88707  Sterimol/B3: 4.53246
  Sterimol/B4: 6.58178  Sterimol/L: 12.0955 
 
 Surface and Volume Properties
  Accessible surface: 457.995  Positive charged surface: 269.047  Negative charged surface: 188.948  Volume: 234.875
  Hydrophobic surface: 310.833  Hydrophilic surface: 147.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03276878
PUBCHEM-ZINC05462909