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ASINEX-ZINC05023224

 MMsINC code: MMs00438340
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CC(CN)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-13(8-10-16)11-15(12-17)14-5-3-2-4-6-14/h2-10,15H,11-12,17H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -2.86558  SlogP: 2.98017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139954  Sterimol/B1: 3.04847  Sterimol/B2: 3.96785  Sterimol/B3: 4.63245
  Sterimol/B4: 5.86719  Sterimol/L: 13.617 
 
 Surface and Volume Properties
  Accessible surface: 480.987  Positive charged surface: 340.369  Negative charged surface: 140.618  Volume: 258.375
  Hydrophobic surface: 412.293  Hydrophilic surface: 68.694
 
 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


MMs00438341
ASINEX-ZINC05023224