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PUBCHEM-ZINC06311212

 MMsINC code: MMs03669853
Type: Tautomer
Formula: C25H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC/C(/O)=C/1\C(=N\CCC)\CC(CC\1=O)c1ccccc1
InChI:   InChI=1/C25H28N2O4/c1-2-13-26-19-14-17(16-7-4-3-5-8-16)15-22(30)24(19)21(29)12-11-18-25-20(28)9-6-10-23(25)31-27-18/h3-5,7-8,17,29H,2,6,9-15H2,1H3/b24-21+,26-19+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=110.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -3.91904  SlogP: 4.93594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058863  Sterimol/B1: 2.64343  Sterimol/B2: 2.98712  Sterimol/B3: 4.52828
  Sterimol/B4: 9.88126  Sterimol/L: 17.8383 
 
 Surface and Volume Properties
  Accessible surface: 712.194  Positive charged surface: 468.586  Negative charged surface: 243.608  Volume: 409.875
  Hydrophobic surface: 579.922  Hydrophilic surface: 132.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03669852
PUBCHEM-ZINC06311212