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NCID-ZINC05581987

 MMsINC code: MMs02478067
Type: Neutral
Formula: C26H24N3+
SMILES:   [n+]1(n-2c(cc1-c1ccccc1)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C26H24N3/c1-27(2)21-15-13-19(14-16-21)17-23-22-11-7-8-12-24(22)29-26(23)18-25(28(29)3)20-9-5-4-6-10-20/h4-18H,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.499 g/mol  logS: -6.26319  SlogP: 5.11359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461927  Sterimol/B1: 2.96058  Sterimol/B2: 3.77907  Sterimol/B3: 6.27975
  Sterimol/B4: 8.31394  Sterimol/L: 16.2027 
 
 Surface and Volume Properties
  Accessible surface: 653.802  Positive charged surface: 430.743  Negative charged surface: 223.059  Volume: 392.125
  Hydrophobic surface: 626.729  Hydrophilic surface: 27.073
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.