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CHEMBRIDGE-ZINC04842365

 MMsINC code: MMs00799666
Type: Ionized
Formula: C19H33N2O3+
SMILES:   O(CCCC)c1cc(OCCOCC[NH+]2CCN(CC2)C)ccc1
InChI:   InChI=1/C19H32N2O3/c1-3-4-13-23-18-6-5-7-19(17-18)24-16-15-22-14-12-21-10-8-20(2)9-11-21/h5-7,17H,3-4,8-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.484 g/mol  logS: -2.59271  SlogP: 1.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102778  Sterimol/B1: 3.11154  Sterimol/B2: 3.81916  Sterimol/B3: 6.36393
  Sterimol/B4: 7.37719  Sterimol/L: 18.7847 
 
 Surface and Volume Properties
  Accessible surface: 706.706  Positive charged surface: 600.645  Negative charged surface: 106.061  Volume: 364.5
  Hydrophobic surface: 653.328  Hydrophilic surface: 53.378
 
 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:


MMs00799665
CHEMBRIDGE-ZINC04842365