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BACHEM-ZINC02561153

 MMsINC code: MMs00484229
Type: Neutral
Formula: C20H33N3O3
SMILES:   OC(CNC(C(C)C)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)C
InChI:   InChI=1/C20H33N3O3/c1-13(2)11-17(19(25)22-16-9-7-6-8-10-16)23-20(26)18(14(3)4)21-12-15(5)24/h6-10,13-15,17-18,21,24H,11-12H2,1-5H3,(H,22,25)(H,23,26)/t15-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -3.94132  SlogP: 2.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758427  Sterimol/B1: 2.24616  Sterimol/B2: 3.11755  Sterimol/B3: 5.40084
  Sterimol/B4: 8.5698  Sterimol/L: 18.666 
 
 Surface and Volume Properties
  Accessible surface: 685.202  Positive charged surface: 454.796  Negative charged surface: 230.406  Volume: 379
  Hydrophobic surface: 494.683  Hydrophilic surface: 190.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.