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PUBCHEM-ZINC01846913

 MMsINC code: MMs02824374
Type: Neutral
Formula: C12H20N2O
SMILES:   OC(CN(C(C)C)C)c1cc(N)ccc1
InChI:   InChI=1/C12H20N2O/c1-9(2)14(3)8-12(15)10-5-4-6-11(13)7-10/h4-7,9,12,15H,8,13H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.42909  SlogP: 1.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798697  Sterimol/B1: 2.04674  Sterimol/B2: 2.40315  Sterimol/B3: 3.88511
  Sterimol/B4: 5.91595  Sterimol/L: 13.3235 
 
 Surface and Volume Properties
  Accessible surface: 443.024  Positive charged surface: 317.434  Negative charged surface: 125.59  Volume: 226.375
  Hydrophobic surface: 313.671  Hydrophilic surface: 129.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02824375
PUBCHEM-ZINC01846913