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CHEMBLOCK-ZINC01435452

 MMsINC code: MMs00525021
Type: Tautomer
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)=110.937 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: 0.145416  Sterimol/B1: 3.12609  Sterimol/B2: 4.65785  Sterimol/B3: 5.81892
  Sterimol/B4: 7.07411  Sterimol/L: 13.3289 
 
 Surface and Volume Properties
  Accessible surface: 550.41  Positive charged surface: 284.197  Negative charged surface: 262.32  Volume: 309.375
  Hydrophobic surface: 506.079  Hydrophilic surface: 44.331
 
 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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Parent related molecule:


MMs00525020
CHEMBLOCK-ZINC01435452