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PUBCHEM-ZINC06308602

 MMsINC code: MMs03669290
Type: Neutral
Formula: C21H26N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\CC=C)/CCCC1=O
InChI:   InChI=1/C21H26N2O4/c1-4-10-22-13-6-5-7-15(24)19(13)16(25)9-8-14-20-17(26)11-21(2,3)12-18(20)27-23-14/h4,19H,1,5-12H2,2-3H3/b22-13-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=75.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.31291  SlogP: 3.32754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958011  Sterimol/B1: 3.17747  Sterimol/B2: 4.92949  Sterimol/B3: 5.22407
  Sterimol/B4: 5.48985  Sterimol/L: 16.7072 
 
 Surface and Volume Properties
  Accessible surface: 639.77  Positive charged surface: 391.73  Negative charged surface: 248.041  Volume: 359.125
  Hydrophobic surface: 437.922  Hydrophilic surface: 201.848
 
 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


MMs03669291
PUBCHEM-ZINC06308602