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PUBCHEM-ZINC06160039

 MMsINC code: MMs03571171
Type: Ionized
Formula: C16H22N3+
SMILES:   [NH+]1(CCC(CC1)C)Cc1cn[nH]c1-c1ccccc1
InChI:   InChI=1/C16H21N3/c1-13-7-9-19(10-8-13)12-15-11-17-18-16(15)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.373 g/mol  logS: -3.33253  SlogP: 2.1579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26191  Sterimol/B1: 2.93412  Sterimol/B2: 4.74608  Sterimol/B3: 4.88493
  Sterimol/B4: 6.6095  Sterimol/L: 12.0019 
 
 Surface and Volume Properties
  Accessible surface: 490.254  Positive charged surface: 370.116  Negative charged surface: 120.138  Volume: 276.25
  Hydrophobic surface: 397.905  Hydrophilic surface: 92.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03571170
PUBCHEM-ZINC06160039