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IFLAB-ZINC00139597

 MMsINC code: MMs01975015
Type: Neutral
Formula: C13H18N2O2
SMILES:   OCCN(Cc1ccccc1CC#N)CCO
InChI:   InChI=1/C13H18N2O2/c14-6-5-12-3-1-2-4-13(12)11-15(7-9-16)8-10-17/h1-4,16-17H,5,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.26365  SlogP: 0.805654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218238  Sterimol/B1: 2.93691  Sterimol/B2: 4.01586  Sterimol/B3: 4.14706
  Sterimol/B4: 6.53346  Sterimol/L: 11.349 
 
 Surface and Volume Properties
  Accessible surface: 454.784  Positive charged surface: 323.097  Negative charged surface: 131.686  Volume: 240.375
  Hydrophobic surface: 304.66  Hydrophilic surface: 150.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01975016
IFLAB-ZINC00139597