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CHEMBRIDGE-ZINC04842641

 MMsINC code: MMs00799977
Type: Neutral
Formula: C16H22N2O2
SMILES:   O1C(CN(CC1C)CCCOc1ccc(cc1)C#N)C
InChI:   InChI=1/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-3-9-19-16-6-4-15(10-17)5-7-16/h4-7,13-14H,3,8-9,11-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.83175  SlogP: 2.43638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520695  Sterimol/B1: 1.969  Sterimol/B2: 2.85414  Sterimol/B3: 4.82911
  Sterimol/B4: 5.89403  Sterimol/L: 18.0923 
 
 Surface and Volume Properties
  Accessible surface: 559.284  Positive charged surface: 384.626  Negative charged surface: 174.658  Volume: 284.375
  Hydrophobic surface: 420.379  Hydrophilic surface: 138.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00799978
CHEMBRIDGE-ZINC04842641