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PUBCHEM-ZINC03638175

 MMsINC code: MMs03030361
Type: Neutral
Formula: C18H23NO
SMILES:   OC(CNC(C)(C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-17(2,3)19-14-18(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19-20H,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.67237  SlogP: 3.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219826  Sterimol/B1: 2.36593  Sterimol/B2: 3.09152  Sterimol/B3: 4.78487
  Sterimol/B4: 8.37924  Sterimol/L: 13.1688 
 
 Surface and Volume Properties
  Accessible surface: 521.177  Positive charged surface: 301.016  Negative charged surface: 220.161  Volume: 292
  Hydrophobic surface: 436.982  Hydrophilic surface: 84.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03030362
PUBCHEM-ZINC03638175