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ASINEX-ZINC01786448

 MMsINC code: MMs00257409
Type: Neutral
Formula: C18H21NO
SMILES:   O(CC#Cc1ccccc1)CC#CCN1CCCCC1
InChI:   InChI=1/C18H21NO/c1-3-10-18(11-4-1)12-9-17-20-16-8-7-15-19-13-5-2-6-14-19/h1,3-4,10-11H,2,5-6,13-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.0096  SlogP: 2.54402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512772  Sterimol/B1: 2.77035  Sterimol/B2: 3.7768  Sterimol/B3: 4.32323
  Sterimol/B4: 7.48266  Sterimol/L: 17.7815 
 
 Surface and Volume Properties
  Accessible surface: 604.198  Positive charged surface: 406.652  Negative charged surface: 197.546  Volume: 294.625
  Hydrophobic surface: 513.322  Hydrophilic surface: 90.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00257410
ASINEX-ZINC01786448