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ENAMINE-ZINC01501241

 MMsINC code: MMs01242045
Type: Neutral
Formula: C22H19BrN3+
SMILES:   Brc1ccc(cc1)\C=N\c1[nH+]c2c(n1Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H18BrN3/c1-16-6-8-18(9-7-16)15-26-21-5-3-2-4-20(21)25-22(26)24-14-17-10-12-19(23)13-11-17/h2-14H,15H2,1H3/p+1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.319 g/mol  logS: -7.53289  SlogP: 5.59162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133813  Sterimol/B1: 2.35879  Sterimol/B2: 2.37733  Sterimol/B3: 5.31788
  Sterimol/B4: 10.3271  Sterimol/L: 17.4475 
 
 Surface and Volume Properties
  Accessible surface: 635.635  Positive charged surface: 339.015  Negative charged surface: 296.62  Volume: 367.25
  Hydrophobic surface: 575.473  Hydrophilic surface: 60.162
 
 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: 1
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Ions/Tautomers related molecules


MMs01242046
ENAMINE-ZINC01501241