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PUBCHEM-ZINC06159599

 MMsINC code: MMs03570713
Type: Ionized
Formula: C16H27N2O+
SMILES:   O(CCC(C)C)c1cc(ccc1)C[NH+]1CCNCC1
InChI:   InChI=1/C16H26N2O/c1-14(2)6-11-19-16-5-3-4-15(12-16)13-18-9-7-17-8-10-18/h3-5,12,14,17H,6-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -2.75752  SlogP: 1.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601643  Sterimol/B1: 3.58734  Sterimol/B2: 4.36274  Sterimol/B3: 4.83655
  Sterimol/B4: 5.03225  Sterimol/L: 16.3176 
 
 Surface and Volume Properties
  Accessible surface: 565.388  Positive charged surface: 453.551  Negative charged surface: 111.838  Volume: 294.875
  Hydrophobic surface: 473.076  Hydrophilic surface: 92.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03570712
PUBCHEM-ZINC06159599