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CHEMBRIDGE-ZINC01766121

 MMsINC code: MMs00695717
Type: Neutral
Formula: C18H26N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(CCCC)CC)C
InChI:   InChI=1/C18H26N2O/c1-5-7-10-20(6-2)12-16-14(4)19-17-9-8-13(3)11-15(17)18(16)21/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -3.64164  SlogP: 4.44564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226634  Sterimol/B1: 2.34818  Sterimol/B2: 2.49616  Sterimol/B3: 7.18702
  Sterimol/B4: 8.32978  Sterimol/L: 14.2679 
 
 Surface and Volume Properties
  Accessible surface: 566.196  Positive charged surface: 390.984  Negative charged surface: 170.093  Volume: 310
  Hydrophobic surface: 471.924  Hydrophilic surface: 94.272
 
 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


MMs00695718
CHEMBRIDGE-ZINC01766121