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CHEMBLOCK-ZINC01435452

 MMsINC code: MMs00525020
Type: Neutral
Formula: C19H17BrN2
SMILES:   Brc1cc2c/3c([nH]c2cc1)CCC\C\3=N/Cc1ccccc1
InChI:   InChI=1/C19H17BrN2/c20-14-9-10-16-15(11-14)19-17(7-4-8-18(19)22-16)21-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,22H,4,7-8,12H2/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.263 g/mol  logS: -5.35323  SlogP: 5.52237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953572  Sterimol/B1: 2.20269  Sterimol/B2: 5.17795  Sterimol/B3: 5.95265
  Sterimol/B4: 6.46998  Sterimol/L: 14.353 
 
 Surface and Volume Properties
  Accessible surface: 561.413  Positive charged surface: 298.665  Negative charged surface: 257.904  Volume: 312.375
  Hydrophobic surface: 516.812  Hydrophilic surface: 44.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00525021
CHEMBLOCK-ZINC01435452