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IBS-ZINC05196921

MMsINC code: MMs01928787

Type: Neutral
Formula: C17H22N2O3
SMILES:   O1CCOC12CCN(CC2)CC(O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O3/c20-16(14-11-18-15-4-2-1-3-13(14)15)12-19-7-5-17(6-8-19)21-9-10-22-17/h1-4,11,16,18,20H,5-10,12H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.38615  SlogP: 2.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609127  Sterimol/B1: 2.54383  Sterimol/B2: 3.41305  Sterimol/B3: 3.56868
  Sterimol/B4: 7.0274  Sterimol/L: 16.6789 
 
 Surface and Volume Properties
  Accessible surface: 538.158  Positive charged surface: 387.884  Negative charged surface: 145.634  Volume: 293.375
  Hydrophobic surface: 439.588  Hydrophilic surface: 98.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01928788
IBS-ZINC05196921