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NCID-ZINC01742369

 MMsINC code: MMs02359762
Type: Neutral
Formula: C16H23NO
SMILES:   O=C(CNC1CCCCCCC1)c1ccccc1
InChI:   InChI=1/C16H23NO/c18-16(14-9-5-4-6-10-14)13-17-15-11-7-2-1-3-8-12-15/h4-6,9-10,15,17H,1-3,7-8,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.95831  SlogP: 3.5718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868604  Sterimol/B1: 3.23089  Sterimol/B2: 3.37558  Sterimol/B3: 4.32689
  Sterimol/B4: 5.00112  Sterimol/L: 14.803 
 
 Surface and Volume Properties
  Accessible surface: 500.646  Positive charged surface: 328.52  Negative charged surface: 172.126  Volume: 265.375
  Hydrophobic surface: 452.418  Hydrophilic surface: 48.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02359763
NCID-ZINC01742369