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PUBCHEM-ZINC00246653

 MMsINC code: MMs02645213
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(\C(=N/C1CCCCC1)\C(O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H22N2O2/c1-21-17(19-12-7-3-2-4-8-12)16(20)14-11-18-15-10-6-5-9-13(14)15/h5-6,9-12,16,18,20H,2-4,7-8H2,1H3/b19-17+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.41988  SlogP: 3.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143374  Sterimol/B1: 2.2164  Sterimol/B2: 2.24307  Sterimol/B3: 5.96866
  Sterimol/B4: 8.12402  Sterimol/L: 14.1835 
 
 Surface and Volume Properties
  Accessible surface: 534.872  Positive charged surface: 377.011  Negative charged surface: 153.864  Volume: 290
  Hydrophobic surface: 448.127  Hydrophilic surface: 86.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02645214
PUBCHEM-ZINC00246653