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PUBCHEM-ZINC05807596

 MMsINC code: MMs03393769
Type: Neutral
Formula: C15H27N3
SMILES:   n1ccc(NC(CCCN(CC)CC)C)cc1C
InChI:   InChI=1/C15H27N3/c1-5-18(6-2)11-7-8-13(3)17-15-9-10-16-14(4)12-15/h9-10,12-13H,5-8,11H2,1-4H3,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.402 g/mol  logS: -1.51965  SlogP: 3.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816325  Sterimol/B1: 2.43246  Sterimol/B2: 3.52252  Sterimol/B3: 3.8793
  Sterimol/B4: 8.45514  Sterimol/L: 15.6827 
 
 Surface and Volume Properties
  Accessible surface: 553.296  Positive charged surface: 426.408  Negative charged surface: 126.888  Volume: 286.25
  Hydrophobic surface: 467.646  Hydrophilic surface: 85.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03393770
PUBCHEM-ZINC05807596