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PUBCHEM-ZINC06310985

 MMsINC code: MMs03669815
Type: Neutral
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H24N2O4/c1-2-11-20-12(18-14(22)5-3-6-15(18)23)9-10-13-19-16(24)7-4-8-17(19)25-21-13/h18H,2-11H2,1H3/b20-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.31522  SlogP: 2.91544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101404  Sterimol/B1: 2.26373  Sterimol/B2: 3.7804  Sterimol/B3: 4.43126
  Sterimol/B4: 9.4212  Sterimol/L: 15.5005 
 
 Surface and Volume Properties
  Accessible surface: 606.508  Positive charged surface: 412.604  Negative charged surface: 193.904  Volume: 328
  Hydrophobic surface: 474.504  Hydrophilic surface: 132.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03669816
PUBCHEM-ZINC06310985