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PUBCHEM-ZINC06309992

 MMsINC code: MMs03669632
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCCCCC)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-2-3-4-5-14-23-15-8-6-9-17(25)21(15)19(27)13-12-16-22-18(26)10-7-11-20(22)28-24-16/h21H,2-14H2,1H3/b23-15-/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 4.08574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782698  Sterimol/B1: 2.56141  Sterimol/B2: 3.13066  Sterimol/B3: 5.12097
  Sterimol/B4: 10.6931  Sterimol/L: 18.1426 
 
 Surface and Volume Properties
  Accessible surface: 702.216  Positive charged surface: 481.876  Negative charged surface: 220.34  Volume: 383.125
  Hydrophobic surface: 563.427  Hydrophilic surface: 138.789
 
 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


MMs03669633
PUBCHEM-ZINC06309992