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PUBCHEM-ZINC04982696

 MMsINC code: MMs03187771
Type: Ionized
Formula: C20H27N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C20H26N2O3/c1-23-18-11-15(12-19(24-2)20(18)25-3)14-22-10-5-4-8-17(22)16-7-6-9-21-13-16/h6-7,9,11-13,17H,4-5,8,10,14H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -2.64699  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211909  Sterimol/B1: 2.24255  Sterimol/B2: 2.37882  Sterimol/B3: 7.03527
  Sterimol/B4: 8.08343  Sterimol/L: 14.6189 
 
 Surface and Volume Properties
  Accessible surface: 628.352  Positive charged surface: 528.488  Negative charged surface: 99.864  Volume: 354.125
  Hydrophobic surface: 582.038  Hydrophilic surface: 46.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03187770
PUBCHEM-ZINC04982696