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ASINEX-ZINC00270728

 MMsINC code: MMs00104468
Type: Neutral
Formula: C13H19NO
SMILES:   OC1CCN(C)C(C1C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-10-12(15)8-9-14(2)13(10)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.80794  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177594  Sterimol/B1: 2.27148  Sterimol/B2: 3.30234  Sterimol/B3: 3.88521
  Sterimol/B4: 7.31423  Sterimol/L: 11.9897 
 
 Surface and Volume Properties
  Accessible surface: 420.73  Positive charged surface: 314.781  Negative charged surface: 105.949  Volume: 219.875
  Hydrophobic surface: 358.637  Hydrophilic surface: 62.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00104469
ASINEX-ZINC00270728