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PUBCHEM-ZINC06308602

 MMsINC code: MMs03669291
Type: Tautomer
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)=77.9972 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: 0.0509768  Sterimol/B1: 3.46893  Sterimol/B2: 3.84803  Sterimol/B3: 4.5719
  Sterimol/B4: 5.32664  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 648.262  Positive charged surface: 395.744  Negative charged surface: 252.518  Volume: 360.375
  Hydrophobic surface: 432.82  Hydrophilic surface: 215.442
 
 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:


MMs03669290
PUBCHEM-ZINC06308602