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ASINEX-ZINC04488568

 MMsINC code: MMs00342322
Type: Neutral
Formula: C18H24N2O2
SMILES:   O1CCN(CC1)CCNCc1c2c(ccc1OC)cccc2
InChI:   InChI=1/C18H24N2O2/c1-21-18-7-6-15-4-2-3-5-16(15)17(18)14-19-8-9-20-10-12-22-13-11-20/h2-7,19H,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.24301  SlogP: 2.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541634  Sterimol/B1: 2.29029  Sterimol/B2: 3.36843  Sterimol/B3: 3.42719
  Sterimol/B4: 9.55053  Sterimol/L: 15.9467 
 
 Surface and Volume Properties
  Accessible surface: 588.528  Positive charged surface: 454.728  Negative charged surface: 122.427  Volume: 309.75
  Hydrophobic surface: 551.762  Hydrophilic surface: 36.766
 
 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


MMs00342323
ASINEX-ZINC04488568