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PUBCHEM-ZINC01456750

 MMsINC code: MMs02807784
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CC(=O)NC1CCCCC1C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-16-7-5-6-10-20(16)22-21(23)15-24-19-13-11-18(12-14-19)17-8-3-2-4-9-17/h2-4,8-9,11-14,16,20H,5-7,10,15H2,1H3,(H,22,23)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -5.70712  SlogP: 4.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281696  Sterimol/B1: 2.34912  Sterimol/B2: 2.39211  Sterimol/B3: 4.92782
  Sterimol/B4: 6.05226  Sterimol/L: 20.7724 
 
 Surface and Volume Properties
  Accessible surface: 616.014  Positive charged surface: 387.46  Negative charged surface: 218.944  Volume: 335.75
  Hydrophobic surface: 548.266  Hydrophilic surface: 67.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.