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IBS-ZINC05322002

 MMsINC code: MMs01938490
Type: Neutral
Formula: C21H20N4
SMILES:   n12ncc(c1N=C(C=C2NC(C)C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N4/c1-15(2)23-20-13-19(17-11-7-4-8-12-17)24-21-18(14-22-25(20)21)16-9-5-3-6-10-16/h3-15,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -5.87364  SlogP: 4.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504638  Sterimol/B1: 2.51191  Sterimol/B2: 2.98185  Sterimol/B3: 4.14471
  Sterimol/B4: 10.1813  Sterimol/L: 15.9577 
 
 Surface and Volume Properties
  Accessible surface: 610.363  Positive charged surface: 365.439  Negative charged surface: 244.925  Volume: 334.75
  Hydrophobic surface: 531.279  Hydrophilic surface: 79.084
 
 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.