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CHEMBRIDGE-ZINC00753819

 MMsINC code: MMs00643384
Type: Neutral
Formula: C19H20BrN4+
SMILES:   Brc1ccc(cc1)-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C19H19BrN4/c1-23-10-12-24(13-11-23)19-16-4-2-3-5-17(16)21-18(22-19)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.301 g/mol  logS: -6.17148  SlogP: 2.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450098  Sterimol/B1: 2.95564  Sterimol/B2: 3.58523  Sterimol/B3: 3.90471
  Sterimol/B4: 8.91356  Sterimol/L: 16.8983 
 
 Surface and Volume Properties
  Accessible surface: 603.055  Positive charged surface: 367.341  Negative charged surface: 226.044  Volume: 341.625
  Hydrophobic surface: 521.624  Hydrophilic surface: 81.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00643385
CHEMBRIDGE-ZINC00753819