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NCID-ZINC01720241

 MMsINC code: MMs02345232
Type: Neutral
Formula: C16H19NO
SMILES:   OC(C(N(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-17(2)15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-16,18H,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -2.82169  SlogP: 3.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155407  Sterimol/B1: 2.57348  Sterimol/B2: 3.01143  Sterimol/B3: 4.58382
  Sterimol/B4: 5.54743  Sterimol/L: 14.2318 
 
 Surface and Volume Properties
  Accessible surface: 465.287  Positive charged surface: 309.478  Negative charged surface: 155.809  Volume: 257
  Hydrophobic surface: 430.848  Hydrophilic surface: 34.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02345233
NCID-ZINC01720241