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CHEMBLOCK-ZINC00051525

 MMsINC code: MMs00489285
Type: Neutral
Formula: C22H19N3
SMILES:   n1n(Cc2ccccc2)c(N)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H19N3/c23-22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)24-25(22)16-17-10-4-1-5-11-17/h1-15H,16,23H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -6.33653  SlogP: 5.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128785  Sterimol/B1: 2.88924  Sterimol/B2: 5.48293  Sterimol/B3: 5.68819
  Sterimol/B4: 5.88309  Sterimol/L: 14.1693 
 
 Surface and Volume Properties
  Accessible surface: 596.11  Positive charged surface: 348.733  Negative charged surface: 247.377  Volume: 336
  Hydrophobic surface: 534.892  Hydrophilic surface: 61.218
 
 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: no related molecules available.