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CHEMBRIDGE-ZINC01766128

 MMsINC code: MMs00695719
Type: Neutral
Formula: C17H24N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(CCCC)C)C
InChI:   InChI=1/C17H24N2O/c1-5-6-9-19(4)11-15-13(3)18-16-8-7-12(2)10-14(16)17(15)20/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -3.31443  SlogP: 4.05554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631848  Sterimol/B1: 2.16383  Sterimol/B2: 3.35009  Sterimol/B3: 4.75605
  Sterimol/B4: 5.72093  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 548.958  Positive charged surface: 398.257  Negative charged surface: 145.971  Volume: 291.75
  Hydrophobic surface: 470.578  Hydrophilic surface: 78.38
 
 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


MMs00695720
CHEMBRIDGE-ZINC01766128