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PUBCHEM-ZINC04934587

 MMsINC code: MMs03185310
Type: Neutral
Formula: C17H24N2O2
SMILES:   OCc1c2c(n(c1)CC(O)CN1CCCCC1)cccc2
InChI:   InChI=1/C17H24N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,15,20-21H,1,4-5,8-9,11-13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -1.78931  SlogP: 2.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834342  Sterimol/B1: 2.71964  Sterimol/B2: 3.23416  Sterimol/B3: 4.81803
  Sterimol/B4: 7.90794  Sterimol/L: 14.9151 
 
 Surface and Volume Properties
  Accessible surface: 555.741  Positive charged surface: 407.28  Negative charged surface: 142.617  Volume: 297.625
  Hydrophobic surface: 459.616  Hydrophilic surface: 96.125
 
 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


MMs03185311
PUBCHEM-ZINC04934587