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MAYBRIDGE-ZINC00133303

 MMsINC code: MMs02137774
Type: Neutral
Formula: C12H20N2O2
SMILES:   Oc1cc(CN(C)C)c(O)cc1CN(C)C
InChI:   InChI=1/C12H20N2O2/c1-13(2)7-9-5-12(16)10(6-11(9)15)8-14(3)4/h5-6,15-16H,7-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -0.40388  SlogP: 1.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101133  Sterimol/B1: 2.56625  Sterimol/B2: 3.96373  Sterimol/B3: 4.01534
  Sterimol/B4: 4.55657  Sterimol/L: 13.7056 
 
 Surface and Volume Properties
  Accessible surface: 458.661  Positive charged surface: 403.937  Negative charged surface: 54.7248  Volume: 234.25
  Hydrophobic surface: 372.44  Hydrophilic surface: 86.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02137775
MAYBRIDGE-ZINC00133303