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PUBCHEM-ZINC05158631

 MMsINC code: MMs03214799
Type: Neutral
Formula: C28H50N2
SMILES:   N(CC1CCC(CC1)CNC\C=C(/CCC=C(C)C)\C)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C28H50N2/c1-23(2)9-7-11-25(5)17-19-29-21-27-13-15-28(16-14-27)22-30-20-18-26(6)12-8-10-24(3)4/h9-10,17-18,27-30H,7-8,11-16,19-22H2,1-6H3/b25-17-,26-18+/t27-,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.722 g/mol  logS: -6.25478  SlogP: 7.3574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564625  Sterimol/B1: 3.51798  Sterimol/B2: 4.62733  Sterimol/B3: 5.00379
  Sterimol/B4: 10.1535  Sterimol/L: 19.9592 
 
 Surface and Volume Properties
  Accessible surface: 893.265  Positive charged surface: 670.175  Negative charged surface: 223.089  Volume: 498
  Hydrophobic surface: 815.126  Hydrophilic surface: 78.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03214800
PUBCHEM-ZINC05158631