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NCID-ZINC05202598

 MMsINC code: MMs02448141
Type: Ionized
Formula: C26H43N3O+2
SMILES:   O=C(NCC(C(CC)C)(CC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C26H41N3O/c1-7-21(4)26(17-18-28(5)6,20-27-25(30)19-29(8-2)9-3)24-16-12-14-22-13-10-11-15-23(22)24/h10-16,21H,7-9,17-20H2,1-6H3,(H,27,30)/p+2/t21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.65 g/mol  logS: -5.69554  SlogP: 1.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182517  Sterimol/B1: 2.36371  Sterimol/B2: 3.39628  Sterimol/B3: 6.49362
  Sterimol/B4: 11.1354  Sterimol/L: 17.2193 
 
 Surface and Volume Properties
  Accessible surface: 745.047  Positive charged surface: 563.198  Negative charged surface: 177.019  Volume: 470.75
  Hydrophobic surface: 593.766  Hydrophilic surface: 151.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02448140
NCID-ZINC05202598