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PUBCHEM-ZINC02000658

 MMsINC code: MMs02842952
Type: Neutral
Formula: C28H40N2
SMILES:   N1(CCc2c(C1)cccc2)CCCCCCCCCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C28H40N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-16H,1-6,11-12,17-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.642 g/mol  logS: -6.15782  SlogP: 6.75654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025309  Sterimol/B1: 2.72183  Sterimol/B2: 3.06418  Sterimol/B3: 4.4817
  Sterimol/B4: 5.79762  Sterimol/L: 26.9419 
 
 Surface and Volume Properties
  Accessible surface: 817.118  Positive charged surface: 618.792  Negative charged surface: 198.325  Volume: 452.375
  Hydrophobic surface: 808.804  Hydrophilic surface: 8.3140000000001
 
 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


MMs02842953
PUBCHEM-ZINC02000658