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PUBCHEM-ZINC06345291

 MMsINC code: MMs03678771
Type: Neutral
Formula: C23H30N2O3
SMILES:   OCC(NC(=O)Cc1c2c(ccc1)cccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C23H30N2O3/c26-16-21(23(28)24-19-12-4-2-1-3-5-13-19)25-22(27)15-18-11-8-10-17-9-6-7-14-20(17)18/h6-11,14,19,21,26H,1-5,12-13,15-16H2,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.94197  SlogP: 3.08847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454169  Sterimol/B1: 2.41922  Sterimol/B2: 2.70431  Sterimol/B3: 4.43385
  Sterimol/B4: 8.47004  Sterimol/L: 18.8158 
 
 Surface and Volume Properties
  Accessible surface: 681.719  Positive charged surface: 454.414  Negative charged surface: 218.463  Volume: 382.625
  Hydrophobic surface: 579.05  Hydrophilic surface: 102.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.