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CHEMBRIDGE-ZINC04841642

 MMsINC code: MMs00798875
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(CC=C)c1ccccc1OCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C16H24N2O2/c1-3-13-19-15-6-4-5-7-16(15)20-14-12-18-10-8-17(2)9-11-18/h3-7H,1,8-14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -1.9021  SlogP: 0.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432456  Sterimol/B1: 2.7207  Sterimol/B2: 3.11625  Sterimol/B3: 6.55524
  Sterimol/B4: 6.93099  Sterimol/L: 13.0614 
 
 Surface and Volume Properties
  Accessible surface: 507.779  Positive charged surface: 406.725  Negative charged surface: 101.054  Volume: 300
  Hydrophobic surface: 441.323  Hydrophilic surface: 66.456
 
 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:


MMs00798874
CHEMBRIDGE-ZINC04841642