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IBS-ZINC00485854

 MMsINC code: MMs01736841
Type: Neutral
Formula: C17H22N2O2
SMILES:   OCCC1N(CCCC1)CC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O2/c20-10-8-13-5-3-4-9-19(13)12-17(21)15-11-18-16-7-2-1-6-14(15)16/h1-2,6-7,11,13,18,20H,3-5,8-10,12H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.63096  SlogP: 2.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115381  Sterimol/B1: 2.7605  Sterimol/B2: 3.55167  Sterimol/B3: 4.86301
  Sterimol/B4: 6.39847  Sterimol/L: 15.108 
 
 Surface and Volume Properties
  Accessible surface: 528.647  Positive charged surface: 352.755  Negative charged surface: 170.329  Volume: 289.375
  Hydrophobic surface: 412.931  Hydrophilic surface: 115.716
 
 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


MMs01736842
IBS-ZINC00485854