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COMGENEX-ZINC06688185

 MMsINC code: MMs01183037
Type: Neutral
Formula: C19H26N2O6
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)CC(C)(C)C)C(O)=O
InChI:   InChI=1/C19H26N2O6/c1-18(2,3)11-15(22)20-8-6-19(7-9-20)21(13(12-27-19)17(24)25)16(23)14-5-4-10-26-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=196.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.425 g/mol  logS: -3.89362  SlogP: 1.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849135  Sterimol/B1: 2.9214  Sterimol/B2: 4.49907  Sterimol/B3: 4.70408
  Sterimol/B4: 6.42857  Sterimol/L: 15.9806 
 
 Surface and Volume Properties
  Accessible surface: 589.673  Positive charged surface: 400.94  Negative charged surface: 188.734  Volume: 344.5
  Hydrophobic surface: 444.823  Hydrophilic surface: 144.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01183038
COMGENEX-ZINC06688185