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PUBCHEM-ZINC05158631

 MMsINC code: MMs03214800
Type: Ionized
Formula: C28H52N2+2
SMILES:   [NH2+](CC1CCC(CC1)C[NH2+]C\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/p+2/b25-17-,26-18+/t27-,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.738 g/mol  logS: -6.206  SlogP: 5.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623685  Sterimol/B1: 3.0434  Sterimol/B2: 3.81968  Sterimol/B3: 6.43042
  Sterimol/B4: 10.4668  Sterimol/L: 19.7956 
 
 Surface and Volume Properties
  Accessible surface: 911.562  Positive charged surface: 705.315  Negative charged surface: 206.247  Volume: 509.375
  Hydrophobic surface: 813.671  Hydrophilic surface: 97.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03214799
PUBCHEM-ZINC05158631