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CHEMBRIDGE-ZINC04856301

 MMsINC code: MMs00803642
Type: Neutral
Formula: C13H22N2O
SMILES:   OCC(NCc1ccc(N(C)C)cc1)CC
InChI:   InChI=1/C13H22N2O/c1-4-12(10-16)14-9-11-5-7-13(8-6-11)15(2)3/h5-8,12,14,16H,4,9-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.37923  SlogP: 1.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664208  Sterimol/B1: 2.58397  Sterimol/B2: 2.79942  Sterimol/B3: 4.7426
  Sterimol/B4: 4.8025  Sterimol/L: 14.9186 
 
 Surface and Volume Properties
  Accessible surface: 490.731  Positive charged surface: 391.418  Negative charged surface: 99.3132  Volume: 245.25
  Hydrophobic surface: 407.607  Hydrophilic surface: 83.124
 
 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


MMs00803643
CHEMBRIDGE-ZINC04856301