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NCID-ZINC05596837

 MMsINC code: MMs02478715
Type: Neutral
Formula: C27H26N3O+
SMILES:   O(C)c1cc2-n3[n+](C)c(cc3/C(/c2cc1)=C\c1ccc(N(C)C)cc1)-c1cccc
c1
InChI:   InChI=1/C27H26N3O/c1-28(2)21-12-10-19(11-13-21)16-24-23-15-14-22(31-4)17-26(23)30-27(24)18-25(29(30)3)20-8-6-5-7-9-20/h5-18H,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -6.31357  SlogP: 5.12219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345183  Sterimol/B1: 2.94581  Sterimol/B2: 3.54823  Sterimol/B3: 4.95832
  Sterimol/B4: 8.46875  Sterimol/L: 18.622 
 
 Surface and Volume Properties
  Accessible surface: 694.44  Positive charged surface: 484.592  Negative charged surface: 209.847  Volume: 417.5
  Hydrophobic surface: 657.778  Hydrophilic surface: 36.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.