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PUBCHEM-ZINC06306707

 MMsINC code: MMs03668701
Type: Neutral
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C(C)C)/CCCC1=O
InChI:   InChI=1/C19H24N2O4/c1-11(2)20-12-5-3-6-14(22)18(12)16(24)10-9-13-19-15(23)7-4-8-17(19)25-21-13/h11,18H,3-10H2,1-2H3/b20-12+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.44066  SlogP: 2.91384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757438  Sterimol/B1: 2.28736  Sterimol/B2: 2.83377  Sterimol/B3: 5.23481
  Sterimol/B4: 7.76927  Sterimol/L: 15.7179 
 
 Surface and Volume Properties
  Accessible surface: 609.162  Positive charged surface: 408.169  Negative charged surface: 200.993  Volume: 331.5
  Hydrophobic surface: 463.729  Hydrophilic surface: 145.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03668702
PUBCHEM-ZINC06306707