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PUBCHEM-ZINC03686962

 MMsINC code: MMs03041745
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C21H26N2O2/c1-14-7-6-9-17(21(14)25-3)20-16(8-4-5-12-22)18-13-15(24-2)10-11-19(18)23-20/h6-7,9-11,13,23H,4-5,8,12,22H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -4.43673  SlogP: 3.72509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838331  Sterimol/B1: 3.28504  Sterimol/B2: 3.69021  Sterimol/B3: 4.63997
  Sterimol/B4: 9.12925  Sterimol/L: 16.2926 
 
 Surface and Volume Properties
  Accessible surface: 639.269  Positive charged surface: 497.856  Negative charged surface: 137.258  Volume: 357.25
  Hydrophobic surface: 529.319  Hydrophilic surface: 109.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03041744
PUBCHEM-ZINC03686962