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PUBCHEM-ZINC04827692

 MMsINC code: MMs03176298
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(CNC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-14(13-18-2)17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.09428  SlogP: 3.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252414  Sterimol/B1: 2.17503  Sterimol/B2: 3.59869  Sterimol/B3: 4.23229
  Sterimol/B4: 8.92981  Sterimol/L: 13.3412 
 
 Surface and Volume Properties
  Accessible surface: 499.573  Positive charged surface: 330.425  Negative charged surface: 169.148  Volume: 274.375
  Hydrophobic surface: 448  Hydrophilic surface: 51.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03176299
PUBCHEM-ZINC04827692