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ASINEX-ZINC04942902

 MMsINC code: MMs00407297
Type: Ionized
Formula: C17H16BrN2O+
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C17H15BrN2O/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15/h1-10,19H,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.232 g/mol  logS: -5.00081  SlogP: 3.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904994  Sterimol/B1: 3.60581  Sterimol/B2: 4.1744  Sterimol/B3: 4.25203
  Sterimol/B4: 6.87574  Sterimol/L: 16.783 
 
 Surface and Volume Properties
  Accessible surface: 586.46  Positive charged surface: 326.085  Negative charged surface: 260.375  Volume: 304.125
  Hydrophobic surface: 554.068  Hydrophilic surface: 32.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00407296
ASINEX-ZINC04942902