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PUBCHEM-ZINC04934596

 MMsINC code: MMs03185314
Type: Neutral
Formula: C18H26N2O2
SMILES:   OCc1c2c(n(c1)CC(O)CN1CCC(CC1)C)cccc2
InChI:   InChI=1/C18H26N2O2/c1-14-6-8-19(9-7-14)11-16(22)12-20-10-15(13-21)17-4-2-3-5-18(17)20/h2-5,10,14,16,21-22H,6-9,11-13H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.30453  SlogP: 2.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832164  Sterimol/B1: 2.37364  Sterimol/B2: 5.0367  Sterimol/B3: 5.26996
  Sterimol/B4: 5.39157  Sterimol/L: 16.3607 
 
 Surface and Volume Properties
  Accessible surface: 579.505  Positive charged surface: 423.983  Negative charged surface: 150.371  Volume: 317.25
  Hydrophobic surface: 455.036  Hydrophilic surface: 124.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03185315
PUBCHEM-ZINC04934596