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ENAMINE-ZINC03489783

 MMsINC code: MMs01470607
Type: Neutral
Formula: C16H22N2O4
SMILES:   O(C(=O)c1ccc(cc1)CC)CC(=O)NC(=O)NCC(C)C
InChI:   InChI=1/C16H22N2O4/c1-4-12-5-7-13(8-6-12)15(20)22-10-14(19)18-16(21)17-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.8876  SlogP: 1.88757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140845  Sterimol/B1: 2.17072  Sterimol/B2: 2.26866  Sterimol/B3: 3.97885
  Sterimol/B4: 5.68411  Sterimol/L: 21.2686 
 
 Surface and Volume Properties
  Accessible surface: 611.515  Positive charged surface: 404.005  Negative charged surface: 207.51  Volume: 303.5
  Hydrophobic surface: 410.909  Hydrophilic surface: 200.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.