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NIH-ZINC00218973

 MMsINC code: MMs02520551
Type: Neutral
Formula: C16H23NO
SMILES:   OCCN(CC1CCC=CC1)Cc1ccccc1
InChI:   InChI=1/C16H23NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-5,7-8,16,18H,6,9-14H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.06384  SlogP: 3.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15669  Sterimol/B1: 3.04506  Sterimol/B2: 3.47452  Sterimol/B3: 4.08516
  Sterimol/B4: 6.70012  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 497.19  Positive charged surface: 356.249  Negative charged surface: 140.941  Volume: 269.875
  Hydrophobic surface: 420.447  Hydrophilic surface: 76.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02520552
NIH-ZINC00218973