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MAYBRIDGE-ZINC04698126

 MMsINC code: MMs02175232
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(\N=C(/C(C)(C)C)\C)C(=O)Nc1nn(c(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H28N4O2/c1-14(19(2,3)4)23-26-18(25)21-17-13-16(20(5,6)7)24(22-17)15-11-9-8-10-12-15/h8-13H,1-7H3,(H,21,22,25)/b23-14+

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Potential Energy
Epot(MMFF94)=144.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.1142  SlogP: 5.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455468  Sterimol/B1: 2.21408  Sterimol/B2: 3.40895  Sterimol/B3: 3.82477
  Sterimol/B4: 7.17871  Sterimol/L: 18.7654 
 
 Surface and Volume Properties
  Accessible surface: 655.576  Positive charged surface: 423.661  Negative charged surface: 231.915  Volume: 364.25
  Hydrophobic surface: 465.647  Hydrophilic surface: 189.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.