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ASINEX-ZINC01821071

 MMsINC code: MMs00258633
Type: Neutral
Formula: C19H21NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CC#CCN(C)C
InChI:   InChI=1/C19H21NO/c1-20(2)15-9-10-16-21-19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.09511  SlogP: 3.45311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110943  Sterimol/B1: 3.80909  Sterimol/B2: 4.32019  Sterimol/B3: 5.53797
  Sterimol/B4: 6.0809  Sterimol/L: 14.9968 
 
 Surface and Volume Properties
  Accessible surface: 588.534  Positive charged surface: 397.552  Negative charged surface: 190.983  Volume: 309.5
  Hydrophobic surface: 535.94  Hydrophilic surface: 52.594
 
 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


MMs00258634
ASINEX-ZINC01821071