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IBS-ZINC05518212

 MMsINC code: MMs01954816
Type: Neutral
Formula: C22H28N4
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCCCC1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H28N4/c1-16-20(17-11-7-5-8-12-17)21-23-18(22(2,3)4)15-19(26(21)24-16)25-13-9-6-10-14-25/h5,7-8,11-12,15H,6,9-10,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -5.26248  SlogP: 5.27502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895606  Sterimol/B1: 2.18444  Sterimol/B2: 3.54351  Sterimol/B3: 3.8685
  Sterimol/B4: 10.3417  Sterimol/L: 16.0355 
 
 Surface and Volume Properties
  Accessible surface: 635.933  Positive charged surface: 447.649  Negative charged surface: 188.283  Volume: 366.125
  Hydrophobic surface: 564.729  Hydrophilic surface: 71.204
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.