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CHEMBRIDGE-ZINC04870148

 MMsINC code: MMs00807509
Type: Ionized
Formula: C16H27N2O2+
SMILES:   O(CCC)c1ccccc1OCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C16H26N2O2/c1-3-13-19-15-6-4-5-7-16(15)20-14-12-18-10-8-17(2)9-11-18/h4-7H,3,8-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -1.93485  SlogP: 0.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219532  Sterimol/B1: 2.02864  Sterimol/B2: 2.47072  Sterimol/B3: 5.30696
  Sterimol/B4: 9.41577  Sterimol/L: 13.7208 
 
 Surface and Volume Properties
  Accessible surface: 523.125  Positive charged surface: 429.46  Negative charged surface: 93.6656  Volume: 305.125
  Hydrophobic surface: 473.891  Hydrophilic surface: 49.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00807508
CHEMBRIDGE-ZINC04870148