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PUBCHEM-ZINC04976382

 MMsINC code: MMs03187027
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(NCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.21972  SlogP: 3.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141448  Sterimol/B1: 2.99857  Sterimol/B2: 3.9123  Sterimol/B3: 4.99014
  Sterimol/B4: 6.84861  Sterimol/L: 14.6567 
 
 Surface and Volume Properties
  Accessible surface: 503.824  Positive charged surface: 329.455  Negative charged surface: 174.369  Volume: 274.375
  Hydrophobic surface: 444.364  Hydrophilic surface: 59.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03187028
PUBCHEM-ZINC04976382