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PUBCHEM-ZINC03614969

 MMsINC code: MMs03022813
Type: Neutral
Formula: C16H29N3
SMILES:   n1ccc(cc1N(CCCCCC)CCN(C)C)C
InChI:   InChI=1/C16H29N3/c1-5-6-7-8-11-19(13-12-18(3)4)16-14-15(2)9-10-17-16/h9-10,14H,5-8,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.429 g/mol  logS: -2.81186  SlogP: 3.33832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757843  Sterimol/B1: 2.76923  Sterimol/B2: 3.81916  Sterimol/B3: 3.9263
  Sterimol/B4: 8.57773  Sterimol/L: 15.4441 
 
 Surface and Volume Properties
  Accessible surface: 588.029  Positive charged surface: 491.818  Negative charged surface: 96.2107  Volume: 306.875
  Hydrophobic surface: 545.814  Hydrophilic surface: 42.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022814
PUBCHEM-ZINC03614969