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PUBCHEM-ZINC03651289

 MMsINC code: MMs03034110
Type: Neutral
Formula: C18H23NO
SMILES:   Oc1ccc(cc1)CC(NCCCc1ccccc1)C
InChI:   InChI=1/C18H23NO/c1-15(14-17-9-11-18(20)12-10-17)19-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,19-20H,5,8,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.18325  SlogP: 3.54554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069832  Sterimol/B1: 1.969  Sterimol/B2: 3.46534  Sterimol/B3: 3.51334
  Sterimol/B4: 9.33453  Sterimol/L: 14.9183 
 
 Surface and Volume Properties
  Accessible surface: 569.784  Positive charged surface: 365.917  Negative charged surface: 203.867  Volume: 295.25
  Hydrophobic surface: 487.025  Hydrophilic surface: 82.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03034111
PUBCHEM-ZINC03651289