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PUBCHEM-ZINC05342470

 MMsINC code: MMs03244884
Type: Neutral
Formula: C21H25N3O+2
SMILES:   OC(C[n+]1ccc(cc1)-c1ccccc1)C[n+]1ccc(N(C)C)cc1
InChI:   InChI=1/C21H25N3O/c1-22(2)20-10-14-24(15-11-20)17-21(25)16-23-12-8-19(9-13-23)18-6-4-3-5-7-18/h3-15,21,25H,16-17H2,1-2H3/q+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -2.55343  SlogP: 2.5885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786034  Sterimol/B1: 2.3327  Sterimol/B2: 3.26082  Sterimol/B3: 5.56531
  Sterimol/B4: 6.00743  Sterimol/L: 19.3634 
 
 Surface and Volume Properties
  Accessible surface: 635.345  Positive charged surface: 466.912  Negative charged surface: 157.855  Volume: 352
  Hydrophobic surface: 545.652  Hydrophilic surface: 89.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs03244885
PUBCHEM-ZINC05342470