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PUBCHEM-ZINC06815247

 MMsINC code: MMs03865755
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CC(O)CN(Cc1cccnc1)C)c1ccccc1C
InChI:   InChI=1/C17H22N2O2/c1-14-6-3-4-8-17(14)21-13-16(20)12-19(2)11-15-7-5-9-18-10-15/h3-10,16,20H,11-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -1.80084  SlogP: 2.52812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543263  Sterimol/B1: 1.99768  Sterimol/B2: 3.86767  Sterimol/B3: 3.87524
  Sterimol/B4: 6.74844  Sterimol/L: 18.3959 
 
 Surface and Volume Properties
  Accessible surface: 567.849  Positive charged surface: 403.992  Negative charged surface: 163.857  Volume: 296.875
  Hydrophobic surface: 505.594  Hydrophilic surface: 62.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03865756
PUBCHEM-ZINC06815247