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PUBCHEM-ZINC06306690

 MMsINC code: MMs03668690
Type: Tautomer
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-12(2)22-14-10-21(3,4)11-17(26)19(14)16(25)9-8-13-20-15(24)6-5-7-18(20)27-23-13/h12,19H,5-11H2,1-4H3/b22-14-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=115.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.4711  SlogP: 3.54994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739622  Sterimol/B1: 2.4025  Sterimol/B2: 2.89712  Sterimol/B3: 4.42937
  Sterimol/B4: 7.66068  Sterimol/L: 17.0925 
 
 Surface and Volume Properties
  Accessible surface: 603.635  Positive charged surface: 400.846  Negative charged surface: 202.79  Volume: 363.25
  Hydrophobic surface: 450.349  Hydrophilic surface: 153.286
 
 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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Parent related molecule:


MMs03668689
PUBCHEM-ZINC06306690