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CHEMSTAR-ZINC04063534

 MMsINC code: MMs01092455
Type: Neutral
Formula: C19H22N6
SMILES:   [nH]1nc(/C(=C/c2ccc(N(CCC)CCC)cc2)/C#N)c(C#N)c1N
InChI:   InChI=1/C19H22N6/c1-3-9-25(10-4-2)16-7-5-14(6-8-16)11-15(12-20)18-17(13-21)19(22)24-23-18/h5-8,11H,3-4,9-10H2,1-2H3,(H3,22,23,24)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -3.97652  SlogP: 3.55417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215378  Sterimol/B1: 2.1523  Sterimol/B2: 2.83928  Sterimol/B3: 2.85355
  Sterimol/B4: 8.78777  Sterimol/L: 18.2664 
 
 Surface and Volume Properties
  Accessible surface: 624.494  Positive charged surface: 397.876  Negative charged surface: 226.618  Volume: 341
  Hydrophobic surface: 350.239  Hydrophilic surface: 274.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.