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IBS-ZINC05325172

 MMsINC code: MMs01939609
Type: Neutral
Formula: C22H22N4
SMILES:   n12ncc(c1N=C(C)C(C)=C2NCCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H22N4/c1-16-17(2)25-22-20(19-11-7-4-8-12-19)15-24-26(22)21(16)23-14-13-18-9-5-3-6-10-18/h3-12,15,23H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -5.305  SlogP: 4.67687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571306  Sterimol/B1: 2.22245  Sterimol/B2: 3.39989  Sterimol/B3: 3.9232
  Sterimol/B4: 9.72833  Sterimol/L: 16.8733 
 
 Surface and Volume Properties
  Accessible surface: 636.854  Positive charged surface: 401.781  Negative charged surface: 235.073  Volume: 353.5
  Hydrophobic surface: 613.155  Hydrophilic surface: 23.699
 
 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.