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PUBCHEM-ZINC05139736

 MMsINC code: MMs03211670
Type: Neutral
Formula: C26H32N3+
SMILES:   [NH+](/CC)=C\1/C(=CC(=C)C(c2ccc(N(C)C)cc2)=C/1C)c1ccc(N(C)C)
cc1
InChI:   InChI=1/C26H31N3/c1-8-27-26-19(3)25(21-11-15-23(16-12-21)29(6)7)18(2)17-24(26)20-9-13-22(14-10-20)28(4)5/h9-17H,2,8H2,1,3-7H3/p+1/b27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.563 g/mol  logS: -5.72598  SlogP: 3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499441  Sterimol/B1: 2.05297  Sterimol/B2: 3.26473  Sterimol/B3: 3.98
  Sterimol/B4: 8.41742  Sterimol/L: 20.4973 
 
 Surface and Volume Properties
  Accessible surface: 704.988  Positive charged surface: 537.28  Negative charged surface: 162.992  Volume: 419.25
  Hydrophobic surface: 640.441  Hydrophilic surface: 64.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.