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PUBCHEM-ZINC03002009

 MMsINC code: MMs02978177
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CCCCN1CCCC1)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H25NO2/c23-21(18-8-2-1-3-9-18)19-10-12-20(13-11-19)24-17-7-6-16-22-14-4-5-15-22/h1-3,8-13H,4-7,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.36188  SlogP: 4.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232905  Sterimol/B1: 2.4895  Sterimol/B2: 2.96367  Sterimol/B3: 3.58613
  Sterimol/B4: 8.27833  Sterimol/L: 20.2337 
 
 Surface and Volume Properties
  Accessible surface: 634.955  Positive charged surface: 438.451  Negative charged surface: 196.504  Volume: 337.875
  Hydrophobic surface: 590.067  Hydrophilic surface: 44.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02978178
PUBCHEM-ZINC03002009