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PUBCHEM-ZINC06201079

 MMsINC code: MMs03608586
Type: Neutral
Formula: C18H26N2O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCCCCC1
InChI:   InChI=1/C18H26N2O3/c1-14(15-9-5-4-6-10-15)17(22)19-16(13-21)18(23)20-11-7-2-3-8-12-20/h4-6,9-10,14,16,21H,2-3,7-8,11-13H2,1H3,(H,19,22)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.61421  SlogP: 1.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878314  Sterimol/B1: 2.20706  Sterimol/B2: 2.77375  Sterimol/B3: 5.30277
  Sterimol/B4: 5.81972  Sterimol/L: 16.7955 
 
 Surface and Volume Properties
  Accessible surface: 568.871  Positive charged surface: 396.409  Negative charged surface: 172.462  Volume: 321.125
  Hydrophobic surface: 461.495  Hydrophilic surface: 107.376
 
 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.