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NCID-ZINC01667179

 MMsINC code: MMs02303352
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CC(NC)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-17-16(14-6-4-3-5-7-14)12-13-8-10-15(18-2)11-9-13/h3-11,16-17H,12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.00513  SlogP: 3.29387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093671  Sterimol/B1: 2.13859  Sterimol/B2: 2.49856  Sterimol/B3: 5.22642
  Sterimol/B4: 5.9111  Sterimol/L: 16.3019 
 
 Surface and Volume Properties
  Accessible surface: 504.058  Positive charged surface: 355.626  Negative charged surface: 148.433  Volume: 259.25
  Hydrophobic surface: 484.66  Hydrophilic surface: 19.398
 
 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


MMs02303353
NCID-ZINC01667179