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CHEMBRIDGE-ZINC04981144

 MMsINC code: MMs00818479
Type: Tautomer
Formula: C13H20N2
SMILES:   N(C)(C)c1ccc(cc1)CN1CCCC1
InChI:   InChI=1/C13H20N2/c1-14(2)13-7-5-12(6-8-13)11-15-9-3-4-10-15/h5-8H,3-4,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -1.73612  SlogP: 2.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734963  Sterimol/B1: 2.13895  Sterimol/B2: 3.43817  Sterimol/B3: 3.61502
  Sterimol/B4: 5.45335  Sterimol/L: 14.2591 
 
 Surface and Volume Properties
  Accessible surface: 451.993  Positive charged surface: 372.191  Negative charged surface: 79.802  Volume: 228.375
  Hydrophobic surface: 443.063  Hydrophilic surface: 8.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00818478
CHEMBRIDGE-ZINC04981144