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CHEMBRIDGE-ZINC04978745

 MMsINC code: MMs00817427
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(CC#CCN1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C15H20N2O2/c1-18-14-4-6-15(7-5-14)19-13-3-2-10-17-11-8-16-9-12-17/h4-7,16H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.22755  SlogP: 0.982608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296572  Sterimol/B1: 2.79168  Sterimol/B2: 3.85484  Sterimol/B3: 4.13816
  Sterimol/B4: 4.25162  Sterimol/L: 18.5864 
 
 Surface and Volume Properties
  Accessible surface: 550.151  Positive charged surface: 427.398  Negative charged surface: 122.753  Volume: 268.875
  Hydrophobic surface: 451.951  Hydrophilic surface: 98.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00817428
CHEMBRIDGE-ZINC04978745