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PUBCHEM-ZINC05633038

 MMsINC code: MMs03330305
Type: Neutral
Formula: C19H35N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)NC1CCCCC1)CC(C)C)CC(C)C
InChI:   InChI=1/C19H35N3O4/c1-12(2)10-15(17(23)21-16(18(24)25)11-13(3)4)22-19(26)20-14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3,(H,21,23)(H,24,25)(H2,20,22,26)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.506 g/mol  logS: -4.36272  SlogP: 2.6485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063585  Sterimol/B1: 1.969  Sterimol/B2: 3.47879  Sterimol/B3: 6.08114
  Sterimol/B4: 7.83276  Sterimol/L: 18.6278 
 
 Surface and Volume Properties
  Accessible surface: 679.004  Positive charged surface: 489.553  Negative charged surface: 189.452  Volume: 378.625
  Hydrophobic surface: 443.266  Hydrophilic surface: 235.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03330306
PUBCHEM-ZINC05633038