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PUBCHEM-ZINC06583264

MMsINC code: MMs03808654

Type: Neutral
Formula: C28H43N4-3
SMILES:   N1CC2C([N-]CC3C([N-]CC4C([N-]Cc5c1cccc5)CCCC4)CCCC3)CCCC2
InChI:   InChI=1/C28H43N4/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/h1,5,9,13,22-24,26-28,30H,2-4,6-8,10-12,14-20H2/q-3/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)=235.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.68 g/mol  logS: -4.71483  SlogP: 7.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675642  Sterimol/B1: 2.86732  Sterimol/B2: 2.9326  Sterimol/B3: 3.68254
  Sterimol/B4: 13.772  Sterimol/L: 15.9435 
 
 Surface and Volume Properties
  Accessible surface: 704.708  Positive charged surface: 526.737  Negative charged surface: 177.971  Volume: 465.75
  Hydrophobic surface: 686.199  Hydrophilic surface: 18.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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: no related molecules available.