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CHEMBRIDGE-ZINC02912412

 MMsINC code: MMs00740825
Type: Neutral
Formula: C28H24N3+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1\C=N\C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H23N3/c1-4-12-22(13-5-1)21-31-26-19-11-10-18-25(26)30-27(31)20-29-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20,28H,21H2/p+1/b29-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.521 g/mol  logS: -6.9106  SlogP: 6.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133153  Sterimol/B1: 2.27599  Sterimol/B2: 3.23473  Sterimol/B3: 4.97197
  Sterimol/B4: 9.67085  Sterimol/L: 16.1908 
 
 Surface and Volume Properties
  Accessible surface: 667.692  Positive charged surface: 415.31  Negative charged surface: 252.382  Volume: 422.25
  Hydrophobic surface: 615.466  Hydrophilic surface: 52.226
 
 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


MMs00740826
CHEMBRIDGE-ZINC02912412