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PUBCHEM-ZINC05791205

 MMsINC code: MMs03387308
Type: Neutral
Formula: C16H22N3O+
SMILES:   O=C(NCCC[n+]1cc[nH]c1)C(CC)c1ccccc1
InChI:   InChI=1/C16H21N3O/c1-2-15(14-7-4-3-5-8-14)16(20)18-9-6-11-19-12-10-17-13-19/h3-5,7-8,10,12-13,15H,2,6,9,11H2,1H3,(H,18,20)/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -2.77942  SlogP: 2.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627335  Sterimol/B1: 2.34555  Sterimol/B2: 3.50985  Sterimol/B3: 3.86374
  Sterimol/B4: 6.33029  Sterimol/L: 17.5167 
 
 Surface and Volume Properties
  Accessible surface: 555.635  Positive charged surface: 434.951  Negative charged surface: 120.685  Volume: 287.875
  Hydrophobic surface: 397.009  Hydrophilic surface: 158.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.