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CHEMBRIDGE-ZINC02913122

 MMsINC code: MMs00740870
Type: Neutral
Formula: C26H22N3+
SMILES:   [nH+]1c2cc(\N=C\c3c4c(ccc3)cccc4)ccc2n(Cc2ccccc2)c1C
InChI:   InChI=1/C26H21N3/c1-19-28-25-16-23(14-15-26(25)29(19)18-20-8-3-2-4-9-20)27-17-22-12-7-11-21-10-5-6-13-24(21)22/h2-17H,18H2,1H3/p+1/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.483 g/mol  logS: -7.23701  SlogP: 5.98232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384319  Sterimol/B1: 2.20259  Sterimol/B2: 2.40845  Sterimol/B3: 5.23944
  Sterimol/B4: 7.69153  Sterimol/L: 20.1086 
 
 Surface and Volume Properties
  Accessible surface: 679.953  Positive charged surface: 402.611  Negative charged surface: 267.056  Volume: 392.375
  Hydrophobic surface: 617.935  Hydrophilic surface: 62.018
 
 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


MMs00740871
CHEMBRIDGE-ZINC02913122