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CHEMDIV-ZINC00139756

 MMsINC code: MMs00834511
Type: Neutral
Formula: C18H24N2O
SMILES:   Oc1c2c(nc(C)c1CN1CCCCC1CC)cccc2
InChI:   InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)12-16-13(2)19-17-10-5-4-9-15(17)18(16)21/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.07944  SlogP: 4.27972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157586  Sterimol/B1: 2.45213  Sterimol/B2: 3.27976  Sterimol/B3: 5.22365
  Sterimol/B4: 6.63776  Sterimol/L: 14.6692 
 
 Surface and Volume Properties
  Accessible surface: 523.672  Positive charged surface: 358.173  Negative charged surface: 160.778  Volume: 297.125
  Hydrophobic surface: 451.485  Hydrophilic surface: 72.187
 
 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


MMs00834512
CHEMDIV-ZINC00139756