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PUBCHEM-ZINC03873992

 MMsINC code: MMs03082134
Type: Neutral
Formula: C26H33N3+2
SMILES:   [N+](C)(C)(C)c1ccc(cc1)C(c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C
=C1
InChI:   InChI=1/C26H33N3/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7/h8-19H,1-7H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.571 g/mol  logS: -5.14545  SlogP: 4.40759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091697  Sterimol/B1: 2.63535  Sterimol/B2: 2.88067  Sterimol/B3: 4.66735
  Sterimol/B4: 13.098  Sterimol/L: 15.1251 
 
 Surface and Volume Properties
  Accessible surface: 718.748  Positive charged surface: 590.881  Negative charged surface: 124.615  Volume: 422.125
  Hydrophobic surface: 660.668  Hydrophilic surface: 58.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.