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CHEMBRIDGE-ZINC04843058

 MMsINC code: MMs00800482
Type: Ionized
Formula: C18H31N2O3+
SMILES:   O(CCC)c1ccccc1OCCOCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C18H30N2O3/c1-3-13-22-17-6-4-5-7-18(17)23-16-15-21-14-12-20-10-8-19(2)9-11-20/h4-7H,3,8-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -2.07749  SlogP: 0.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135122  Sterimol/B1: 2.57711  Sterimol/B2: 3.3271  Sterimol/B3: 6.03172
  Sterimol/B4: 9.19752  Sterimol/L: 16.9652 
 
 Surface and Volume Properties
  Accessible surface: 671.657  Positive charged surface: 568.657  Negative charged surface: 102.999  Volume: 348.25
  Hydrophobic surface: 620.791  Hydrophilic surface: 50.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00800481
CHEMBRIDGE-ZINC04843058