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PUBCHEM-ZINC05939608

 MMsINC code: MMs03453533
Type: Neutral
Formula: C28H46N4
SMILES:   N1C2C(CCCC2)CNC2C(CCCC2)CNc2c(CNC3C(CCCC3)C1)cccc2
InChI:   InChI=1/C28H46N4/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25/h1,5,9,13,22-24,26-32H,2-4,6-8,10-12,14-20H2/t22-,23-,24-,26-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.704 g/mol  logS: -4.64166  SlogP: 5.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857307  Sterimol/B1: 2.72813  Sterimol/B2: 2.9341  Sterimol/B3: 4.26573
  Sterimol/B4: 13.4263  Sterimol/L: 16.0149 
 
 Surface and Volume Properties
  Accessible surface: 706.794  Positive charged surface: 543.639  Negative charged surface: 163.155  Volume: 471.75
  Hydrophobic surface: 672.562  Hydrophilic surface: 34.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03453534
PUBCHEM-ZINC05939608