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CHEMDIV-ZINC00200555

 MMsINC code: MMs00838304
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C)c1c(cccc1OC)CN(CCc1ncccc1)C
InChI:   InChI=1/C17H22N2O2/c1-19(12-10-15-8-4-5-11-18-15)13-14-7-6-9-16(20-2)17(14)21-3/h4-9,11H,10,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4177 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: 0.068037  Sterimol/B1: 2.41594  Sterimol/B2: 2.51948  Sterimol/B3: 4.55565
  Sterimol/B4: 6.73829  Sterimol/L: 17.0739 
 
 Surface and Volume Properties
  Accessible surface: 562.623  Positive charged surface: 441.378  Negative charged surface: 121.245  Volume: 299.75
  Hydrophobic surface: 538.466  Hydrophilic surface: 24.157
 
 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


MMs00838305
CHEMDIV-ZINC00200555