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ASINEX-ZINC04891803

 MMsINC code: MMs00396099
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C)c1c(C)c(OC)ccc1CNC1CCCC1
InChI:   InChI=1/C15H23NO2/c1-11-14(17-2)9-8-12(15(11)18-3)10-16-13-6-4-5-7-13/h8-9,13,16H,4-7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.34253  SlogP: 3.31082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734846  Sterimol/B1: 2.56299  Sterimol/B2: 3.17839  Sterimol/B3: 4.35908
  Sterimol/B4: 5.94375  Sterimol/L: 15.3656 
 
 Surface and Volume Properties
  Accessible surface: 508.847  Positive charged surface: 409.905  Negative charged surface: 98.9423  Volume: 269
  Hydrophobic surface: 485.431  Hydrophilic surface: 23.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00396100
ASINEX-ZINC04891803