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ASINEX-ZINC05019259

 MMsINC code: MMs00437642
Type: Neutral
Formula: C18H23NO2
SMILES:   O1CCCC1CNCc1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C18H23NO2/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-4,6,8-10,15,19H,2,5,7,11-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -4.07587  SlogP: 3.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814746  Sterimol/B1: 2.48954  Sterimol/B2: 2.8597  Sterimol/B3: 4.27075
  Sterimol/B4: 10.4938  Sterimol/L: 14.8872 
 
 Surface and Volume Properties
  Accessible surface: 567.923  Positive charged surface: 403.694  Negative charged surface: 153.408  Volume: 301.125
  Hydrophobic surface: 522.218  Hydrophilic surface: 45.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00437643
ASINEX-ZINC05019259