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PUBCHEM-ZINC06345191

 MMsINC code: MMs03678676
Type: Neutral
Formula: C20H27N3O3
SMILES:   OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C20H27N3O3/c24-13-18(20(26)21-15-9-4-2-1-3-5-10-15)23-19(25)17-12-14-8-6-7-11-16(14)22-17/h6-8,11-12,15,18,22,24H,1-5,9-10,13H2,(H,21,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.44544  SlogP: 2.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064212  Sterimol/B1: 3.37109  Sterimol/B2: 3.75337  Sterimol/B3: 4.67751
  Sterimol/B4: 6.06626  Sterimol/L: 18.5783 
 
 Surface and Volume Properties
  Accessible surface: 641.991  Positive charged surface: 418.049  Negative charged surface: 218.378  Volume: 349
  Hydrophobic surface: 506.176  Hydrophilic surface: 135.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.