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PUBCHEM-ZINC05517541

 MMsINC code: MMs03295286
Type: Neutral
Formula: C21H17N3
SMILES:   n1n(nc2c1cccc2)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C21H17N3/c1-3-9-17-15(7-1)13-14-16-8-2-4-10-18(16)21(17)24-22-19-11-5-6-12-20(19)23-24/h1-12,21H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.388 g/mol  logS: -5.43227  SlogP: 4.26304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16674  Sterimol/B1: 2.45482  Sterimol/B2: 3.44224  Sterimol/B3: 4.49474
  Sterimol/B4: 10.3293  Sterimol/L: 13.1922 
 
 Surface and Volume Properties
  Accessible surface: 540.706  Positive charged surface: 305.962  Negative charged surface: 234.744  Volume: 309.5
  Hydrophobic surface: 514.517  Hydrophilic surface: 26.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.