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PUBCHEM-ZINC06310590

 MMsINC code: MMs03669720
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-4-5-11-23-15-12-22(2,3)13-18(27)20(15)17(26)10-9-14-21-16(25)7-6-8-19(21)28-24-14/h20H,4-13H2,1-3H3/b23-15-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 3.94164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864366  Sterimol/B1: 2.53048  Sterimol/B2: 2.83748  Sterimol/B3: 5.27295
  Sterimol/B4: 10.9026  Sterimol/L: 16.2134 
 
 Surface and Volume Properties
  Accessible surface: 680.095  Positive charged surface: 447.664  Negative charged surface: 232.43  Volume: 383.375
  Hydrophobic surface: 509.846  Hydrophilic surface: 170.249
 
 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


MMs03669721
PUBCHEM-ZINC06310590