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PUBCHEM-ZINC06932230

 MMsINC code: MMs03905955
Type: Neutral
Formula: C17H21NO
SMILES:   OC(CN(C(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-14(15-9-5-3-6-10-15)18(2)13-17(19)16-11-7-4-8-12-16/h3-12,14,17,19H,13H2,1-2H3/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.1489  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931766  Sterimol/B1: 1.969  Sterimol/B2: 2.96384  Sterimol/B3: 4.80223
  Sterimol/B4: 5.68674  Sterimol/L: 16.3393 
 
 Surface and Volume Properties
  Accessible surface: 511.704  Positive charged surface: 315.442  Negative charged surface: 196.262  Volume: 277
  Hydrophobic surface: 459.869  Hydrophilic surface: 51.835
 
 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


MMs03905956
PUBCHEM-ZINC06932230