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PUBCHEM-ZINC05668160

 MMsINC code: MMs03340836
Type: Neutral
Formula: C14H19N3
SMILES:   n1ccc2c(cccc2)c1NCCCN(C)C
InChI:   InChI=1/C14H19N3/c1-17(2)11-5-9-15-14-13-7-4-3-6-12(13)8-10-16-14/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -2.212  SlogP: 2.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024672  Sterimol/B1: 2.37881  Sterimol/B2: 3.51521  Sterimol/B3: 3.75876
  Sterimol/B4: 6.3779  Sterimol/L: 15.7256 
 
 Surface and Volume Properties
  Accessible surface: 492.893  Positive charged surface: 381.192  Negative charged surface: 100.626  Volume: 247.625
  Hydrophobic surface: 463.05  Hydrophilic surface: 29.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03340837
PUBCHEM-ZINC05668160