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PUBCHEM-ZINC06273504

 MMsINC code: MMs03652285
Type: Neutral
Formula: C17H23NO
SMILES:   O(C)c1ccc2c(cccc2)c1CN(CCCC)C
InChI:   InChI=1/C17H23NO/c1-4-5-12-18(2)13-16-15-9-7-6-8-14(15)10-11-17(16)19-3/h6-11H,4-5,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.377 g/mol  logS: -4.22879  SlogP: 4.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071612  Sterimol/B1: 2.10089  Sterimol/B2: 4.2342  Sterimol/B3: 5.27519
  Sterimol/B4: 6.43748  Sterimol/L: 15.108 
 
 Surface and Volume Properties
  Accessible surface: 520.638  Positive charged surface: 390.808  Negative charged surface: 123.54  Volume: 283
  Hydrophobic surface: 489.247  Hydrophilic surface: 31.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03652286
PUBCHEM-ZINC06273504