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PUBCHEM-ZINC04981106

 MMsINC code: MMs03187616
Type: Neutral
Formula: C20H28N2
SMILES:   N(CC)(CC)c1ccc(cc1)CN(Cc1ccccc1)CC
InChI:   InChI=1/C20H28N2/c1-4-21(16-18-10-8-7-9-11-18)17-19-12-14-20(15-13-19)22(5-2)6-3/h7-15H,4-6,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -3.93327  SlogP: 5.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929414  Sterimol/B1: 2.37746  Sterimol/B2: 3.55711  Sterimol/B3: 4.24225
  Sterimol/B4: 8.35685  Sterimol/L: 14.7717 
 
 Surface and Volume Properties
  Accessible surface: 589.868  Positive charged surface: 403.209  Negative charged surface: 186.659  Volume: 334.875
  Hydrophobic surface: 499.456  Hydrophilic surface: 90.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03187617
PUBCHEM-ZINC04981106