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IFLAB-ZINC00946625

 MMsINC code: MMs01981482
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(ccc1O)/C(=N/NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC)/C
InChI:   InChI=1/C21H22N4O3/c1-4-14-5-7-15(8-6-14)17-12-18(24-23-17)21(27)25-22-13(2)16-9-10-19(26)20(11-16)28-3/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-13+

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Potential Energy
Epot(MMFF94)=115.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -5.50602  SlogP: 3.50727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756648  Sterimol/B1: 2.02435  Sterimol/B2: 3.46032  Sterimol/B3: 5.19126
  Sterimol/B4: 5.35376  Sterimol/L: 22.7027 
 
 Surface and Volume Properties
  Accessible surface: 690.694  Positive charged surface: 432.597  Negative charged surface: 258.096  Volume: 363.5
  Hydrophobic surface: 487.537  Hydrophilic surface: 203.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.