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CHEMDIV-ZINC03656434

 MMsINC code: MMs00915163
Type: Neutral
Formula: C13H16N2O2
SMILES:   O1CCOc2c1cc1c([nH]cc1CC(N)C)c2
InChI:   InChI=1/C13H16N2O2/c1-8(14)4-9-7-15-11-6-13-12(5-10(9)11)16-2-3-17-13/h5-8,15H,2-4,14H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.97798  SlogP: 1.82877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630303  Sterimol/B1: 2.58493  Sterimol/B2: 3.02227  Sterimol/B3: 3.09697
  Sterimol/B4: 6.55001  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 444.967  Positive charged surface: 335.346  Negative charged surface: 106.832  Volume: 225.25
  Hydrophobic surface: 317.113  Hydrophilic surface: 127.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00915164
CHEMDIV-ZINC03656434