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IBS-ZINC04809016

 MMsINC code: MMs01894927
Type: Ionized
Formula: C19H33N2O3+
SMILES:   O(CCCCCC[NH+]1CCN(CC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H32N2O3/c1-20-12-14-21(15-13-20)11-6-4-5-7-16-24-19-17(22-2)9-8-10-18(19)23-3/h8-10H,4-7,11-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.484 g/mol  logS: -2.26333  SlogP: 1.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363146  Sterimol/B1: 2.32577  Sterimol/B2: 4.63551  Sterimol/B3: 5.50128
  Sterimol/B4: 6.21179  Sterimol/L: 20.9689 
 
 Surface and Volume Properties
  Accessible surface: 685.327  Positive charged surface: 613.447  Negative charged surface: 71.8795  Volume: 363.5
  Hydrophobic surface: 646.772  Hydrophilic surface: 38.555
 
 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:


MMs01894926
IBS-ZINC04809016