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NANOSIN-ZINC01512615

 MMsINC code: MMs02197438
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)c1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-22(2,3)20-14-19(26(25-20)17-8-6-5-7-9-17)21(27)24-23-15-16-10-12-18(28-4)13-11-16/h5-15H,1-4H3,(H,24,27)/b23-15+

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Potential Energy
Epot(MMFF94)=121.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.81406  SlogP: 3.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296983  Sterimol/B1: 2.19494  Sterimol/B2: 2.76842  Sterimol/B3: 4.89595
  Sterimol/B4: 10.245  Sterimol/L: 19.7553 
 
 Surface and Volume Properties
  Accessible surface: 698.771  Positive charged surface: 450.188  Negative charged surface: 248.583  Volume: 379.375
  Hydrophobic surface: 565.913  Hydrophilic surface: 132.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.