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PUBCHEM-ZINC04229974

 MMsINC code: MMs03104493
Type: Neutral
Formula: C28H28N4O4
SMILES:   O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C28H28N4O4/c1-3-17-35-25-11-9-21(10-12-25)28-22(19-32(31-28)23-7-5-4-6-8-23)18-29-30-27(33)20-36-26-15-13-24(34-2)14-16-26/h4-16,18-19H,3,17,20H2,1-2H3,(H,30,33)/b29-18+

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Potential Energy
Epot(MMFF94)=162.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -6.7938  SlogP: 4.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125384  Sterimol/B1: 2.2636  Sterimol/B2: 2.54444  Sterimol/B3: 4.07244
  Sterimol/B4: 13.7781  Sterimol/L: 24.0603 
 
 Surface and Volume Properties
  Accessible surface: 846.175  Positive charged surface: 549.131  Negative charged surface: 297.044  Volume: 475.25
  Hydrophobic surface: 710.71  Hydrophilic surface: 135.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.