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PUBCHEM-ZINC02003346

 MMsINC code: MMs02844855
Type: Neutral
Formula: C12H20N2O
SMILES:   OC(CNC(CC)C)c1ccc(N)cc1
InChI:   InChI=1/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.49991  SlogP: 1.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067514  Sterimol/B1: 2.00024  Sterimol/B2: 2.74592  Sterimol/B3: 4.15981
  Sterimol/B4: 5.67771  Sterimol/L: 14.1432 
 
 Surface and Volume Properties
  Accessible surface: 463.34  Positive charged surface: 319.518  Negative charged surface: 143.822  Volume: 228.75
  Hydrophobic surface: 313.942  Hydrophilic surface: 149.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02844856
PUBCHEM-ZINC02003346