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PUBCHEM-ZINC05393671

 MMsINC code: MMs03256473
Type: Ionized
Formula: C22H31N2O2+
SMILES:   O(C)c1cc(ccc1OC)CC[NH+](C\C=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C22H30N2O2/c1-23(2)20-11-8-18(9-12-20)7-6-15-24(3)16-14-19-10-13-21(25-4)22(17-19)26-5/h6-13,17H,14-16H2,1-5H3/p+1/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -3.5953  SlogP: 2.54037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309697  Sterimol/B1: 2.78895  Sterimol/B2: 3.68472  Sterimol/B3: 4.52124
  Sterimol/B4: 5.9292  Sterimol/L: 23.4594 
 
 Surface and Volume Properties
  Accessible surface: 715.355  Positive charged surface: 593.187  Negative charged surface: 122.168  Volume: 389.375
  Hydrophobic surface: 657.447  Hydrophilic surface: 57.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03256472
PUBCHEM-ZINC05393671