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PUBCHEM-ZINC06306704

 MMsINC code: MMs03668700
Type: Tautomer
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C(C)C)/CCCC1=O
InChI:   InChI=1/C21H28N2O4/c1-12(2)22-13-6-5-7-15(24)19(13)16(25)9-8-14-20-17(26)10-21(3,4)11-18(20)27-23-14/h12,19H,5-11H2,1-4H3/b22-13-/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.783 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: 0.088462  Sterimol/B1: 2.38429  Sterimol/B2: 3.81297  Sterimol/B3: 4.25629
  Sterimol/B4: 7.865  Sterimol/L: 17.0281 
 
 Surface and Volume Properties
  Accessible surface: 602.049  Positive charged surface: 393.218  Negative charged surface: 208.83  Volume: 363.5
  Hydrophobic surface: 442.936  Hydrophilic surface: 159.113
 
 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:


MMs03668699
PUBCHEM-ZINC06306704