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ASINEX-ZINC01895799

 MMsINC code: MMs00259602
Type: Ionized
Formula: C16H22NO+
SMILES:   O(Cc1ccccc1)CC#CC[NH+]1CCCCC1
InChI:   InChI=1/C16H21NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-6,11-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.358 g/mol  logS: -3.05697  SlogP: 1.54181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083944  Sterimol/B1: 2.5928  Sterimol/B2: 3.36537  Sterimol/B3: 4.47788
  Sterimol/B4: 6.82743  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 554.165  Positive charged surface: 405.078  Negative charged surface: 149.088  Volume: 273.125
  Hydrophobic surface: 474.664  Hydrophilic surface: 79.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00259601
ASINEX-ZINC01895799