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NIH-ZINC00618712

 MMsINC code: MMs02522108
Type: Neutral
Formula: C19H28N2O4
SMILES:   OC(=O)c1cc(NC(=O)C(CC)CC)cc(NC(=O)C(CC)CC)c1
InChI:   InChI=1/C19H28N2O4/c1-5-12(6-2)17(22)20-15-9-14(19(24)25)10-16(11-15)21-18(23)13(7-3)8-4/h9-13H,5-8H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -4.64114  SlogP: 4.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828958  Sterimol/B1: 3.94089  Sterimol/B2: 4.18046  Sterimol/B3: 4.69485
  Sterimol/B4: 9.3572  Sterimol/L: 16.4134 
 
 Surface and Volume Properties
  Accessible surface: 645.507  Positive charged surface: 440.096  Negative charged surface: 205.412  Volume: 349.875
  Hydrophobic surface: 417.119  Hydrophilic surface: 228.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02522109
NIH-ZINC00618712