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ASINEX-ZINC00779807

 MMsINC code: MMs00159536
Type: Neutral
Formula: C19H20BrN3O
SMILES:   Brc1cc2NC(=O)/C(=N/c3ccc(N(CC)CC)cc3)/c2cc1C
InChI:   InChI=1/C19H20BrN3O/c1-4-23(5-2)14-8-6-13(7-9-14)21-18-15-10-12(3)16(20)11-17(15)22-19(18)24/h6-11H,4-5H2,1-3H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.293 g/mol  logS: -5.79204  SlogP: 4.67662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838772  Sterimol/B1: 2.85679  Sterimol/B2: 3.47832  Sterimol/B3: 4.07277
  Sterimol/B4: 7.8582  Sterimol/L: 14.5886 
 
 Surface and Volume Properties
  Accessible surface: 578.349  Positive charged surface: 317.938  Negative charged surface: 260.411  Volume: 337.5
  Hydrophobic surface: 416.726  Hydrophilic surface: 161.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.