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SPECS-ZINC04666717

MMsINC code: MMs03942897

Type: Neutral
Formula: C17H18N2O
SMILES:   Oc1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H18N2O/c20-15-7-5-13(6-8-15)11-18-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,18-20H,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -2.8827  SlogP: 3.47217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263345  Sterimol/B1: 2.56284  Sterimol/B2: 3.05475  Sterimol/B3: 3.23836
  Sterimol/B4: 6.81273  Sterimol/L: 17.5263 
 
 Surface and Volume Properties
  Accessible surface: 544.598  Positive charged surface: 342.338  Negative charged surface: 197.541  Volume: 274.875
  Hydrophobic surface: 423.349  Hydrophilic surface: 121.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03942898
SPECS-ZINC04666717