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ENAMINE-ZINC03492752

 MMsINC code: MMs01472182
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(CC(=O)N(CC(C)C)CC(C)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C21H30N2O4/c1-15(2)12-23(13-16(3)4)20(25)14-27-21(26)19(22-17(5)24)11-18-9-7-6-8-10-18/h6-11,15-16H,12-14H2,1-5H3,(H,22,24)/b19-11-

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Potential Energy
Epot(MMFF94)=114.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.04599  SlogP: 2.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063953  Sterimol/B1: 2.34159  Sterimol/B2: 2.37156  Sterimol/B3: 5.47149
  Sterimol/B4: 8.40585  Sterimol/L: 18.4663 
 
 Surface and Volume Properties
  Accessible surface: 676.988  Positive charged surface: 430.159  Negative charged surface: 246.829  Volume: 384.25
  Hydrophobic surface: 517.558  Hydrophilic surface: 159.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.