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PUBCHEM-ZINC04976889

 MMsINC code: MMs03187078
Type: Neutral
Formula: C17H19N
SMILES:   N1(C(C)C)C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19N/c1-13(2)18-16(14-9-5-3-6-10-14)17(18)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -3.82749  SlogP: 4.384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145832  Sterimol/B1: 2.08803  Sterimol/B2: 2.49361  Sterimol/B3: 5.39563
  Sterimol/B4: 6.63899  Sterimol/L: 13.9865 
 
 Surface and Volume Properties
  Accessible surface: 484.486  Positive charged surface: 290.168  Negative charged surface: 194.317  Volume: 262.25
  Hydrophobic surface: 446.357  Hydrophilic surface: 38.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03187079
PUBCHEM-ZINC04976889