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PUBCHEM-ZINC04981113

 MMsINC code: MMs03187618
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C)c1cc(ccc1OC)CCN(Cc1ncccc1)C
InChI:   InChI=1/C17H22N2O2/c1-19(13-15-6-4-5-10-18-15)11-9-14-7-8-16(20-2)17(12-14)21-3/h4-8,10,12H,9,11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.08124  SlogP: 3.03967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323263  Sterimol/B1: 2.59969  Sterimol/B2: 3.89322  Sterimol/B3: 3.95802
  Sterimol/B4: 5.52168  Sterimol/L: 18.1676 
 
 Surface and Volume Properties
  Accessible surface: 570.231  Positive charged surface: 453.812  Negative charged surface: 116.42  Volume: 300.5
  Hydrophobic surface: 539.307  Hydrophilic surface: 30.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03187619
PUBCHEM-ZINC04981113