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PUBCHEM-ZINC04694240

 MMsINC code: MMs03158115
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(C(=O)C(NC(=O)CC(CC(=O)Nc1ccccc1)C)CC(C)C)C
InChI:   InChI=1/C19H28N2O4/c1-13(2)10-16(19(24)25-4)21-18(23)12-14(3)11-17(22)20-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,22)(H,21,23)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -4.20796  SlogP: 2.7453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04936  Sterimol/B1: 2.51554  Sterimol/B2: 3.35962  Sterimol/B3: 3.94673
  Sterimol/B4: 8.625  Sterimol/L: 19.1755 
 
 Surface and Volume Properties
  Accessible surface: 669.051  Positive charged surface: 464.453  Negative charged surface: 204.598  Volume: 352.875
  Hydrophobic surface: 520  Hydrophilic surface: 149.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.