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ENAMINE-ZINC03199472

 MMsINC code: MMs01303820
Type: Neutral
Formula: C18H28N2O4
SMILES:   OCC(NC(=O)c1ccccc1C(=O)NC(C(C)C)CO)C(C)C
InChI:   InChI=1/C18H28N2O4/c1-11(2)15(9-21)19-17(23)13-7-5-6-8-14(13)18(24)20-16(10-22)12(3)4/h5-8,11-12,15-16,21-22H,9-10H2,1-4H3,(H,19,23)(H,20,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.432 g/mol  logS: -2.73356  SlogP: 1.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115263  Sterimol/B1: 2.17468  Sterimol/B2: 3.98861  Sterimol/B3: 4.38822
  Sterimol/B4: 9.18709  Sterimol/L: 15.1865 
 
 Surface and Volume Properties
  Accessible surface: 617.643  Positive charged surface: 433.459  Negative charged surface: 184.183  Volume: 340.75
  Hydrophobic surface: 420.642  Hydrophilic surface: 197.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.