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PUBCHEM-ZINC04773525

 MMsINC code: MMs03169027
Type: Neutral
Formula: C28H42N2
SMILES:   N(Cc1ccccc1)(Cc1ccccc1)C\C=C\CN(CCCCC)CCCCC
InChI:   InChI=1/C28H42N2/c1-3-5-13-21-29(22-14-6-4-2)23-15-16-24-30(25-27-17-9-7-10-18-27)26-28-19-11-8-12-20-28/h7-12,15-20H,3-6,13-14,21-26H2,1-2H3/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.658 g/mol  logS: -6.54678  SlogP: 7.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204748  Sterimol/B1: 3.87328  Sterimol/B2: 4.24033  Sterimol/B3: 7.25116
  Sterimol/B4: 9.01719  Sterimol/L: 19.464 
 
 Surface and Volume Properties
  Accessible surface: 811.726  Positive charged surface: 580.469  Negative charged surface: 231.257  Volume: 471.125
  Hydrophobic surface: 729.746  Hydrophilic surface: 81.98
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03169028
PUBCHEM-ZINC04773525