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PUBCHEM-ZINC06394646

 MMsINC code: MMs03705048
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C(CC)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-5-13(2)23-15-11-22(3,4)12-18(27)20(15)17(26)10-9-14-21-16(25)7-6-8-19(21)28-24-14/h13,20H,5-12H2,1-4H3/b23-15+/t13-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=77.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.67287  SlogP: 3.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741094  Sterimol/B1: 2.14286  Sterimol/B2: 2.44887  Sterimol/B3: 5.5478
  Sterimol/B4: 8.04588  Sterimol/L: 17.5855 
 
 Surface and Volume Properties
  Accessible surface: 652.615  Positive charged surface: 429.152  Negative charged surface: 223.463  Volume: 384
  Hydrophobic surface: 480.299  Hydrophilic surface: 172.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03705047
PUBCHEM-ZINC06394646