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AURORAFEINCHEMIE-ZINC02138419

 MMsINC code: MMs00451358
Type: Neutral
Formula: C16H19NO
SMILES:   O=C(C(NC(C)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19NO/c1-11(2)17-12(3)16(18)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,17H,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -4.31624  SlogP: 3.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880612  Sterimol/B1: 1.969  Sterimol/B2: 4.60979  Sterimol/B3: 5.24858
  Sterimol/B4: 5.8144  Sterimol/L: 14.6692 
 
 Surface and Volume Properties
  Accessible surface: 487.771  Positive charged surface: 284.352  Negative charged surface: 192.327  Volume: 259.125
  Hydrophobic surface: 394.874  Hydrophilic surface: 92.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00451359
AURORAFEINCHEMIE-ZINC02138419