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PUBCHEM-ZINC06394521

 MMsINC code: MMs03704969
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\C(CC)C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-5-13(2)23-14(20-17(26)11-22(3,4)12-18(20)27)9-10-15-21-16(25)7-6-8-19(21)28-24-15/h13,20H,5-12H2,1-4H3/b23-14-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=79.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.67287  SlogP: 3.94004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164803  Sterimol/B1: 2.1841  Sterimol/B2: 2.7553  Sterimol/B3: 6.57368
  Sterimol/B4: 9.38906  Sterimol/L: 14.8348 
 
 Surface and Volume Properties
  Accessible surface: 646.573  Positive charged surface: 428.803  Negative charged surface: 217.771  Volume: 379
  Hydrophobic surface: 482.623  Hydrophilic surface: 163.95
 
 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


MMs03704970
PUBCHEM-ZINC06394521