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NCID-ZINC05202732

 MMsINC code: MMs02448253
Type: Ionized
Formula: C26H45N4O+3
SMILES:   O=C(NCC(CC[NH+](C)C)(CC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](CC)
CC
InChI:   InChI=1/C26H42N4O/c1-7-30(8-2)20-25(31)27-21-26(16-18-28(3)4,17-19-29(5)6)24-15-11-13-22-12-9-10-14-23(22)24/h9-15H,7-8,16-21H2,1-6H3,(H,27,31)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.673 g/mol  logS: -3.89794  SlogP: -0.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162176  Sterimol/B1: 4.18197  Sterimol/B2: 5.83511  Sterimol/B3: 6.13507
  Sterimol/B4: 8.96007  Sterimol/L: 17.9233 
 
 Surface and Volume Properties
  Accessible surface: 800.934  Positive charged surface: 646.45  Negative charged surface: 150.397  Volume: 486.375
  Hydrophobic surface: 610.337  Hydrophilic surface: 190.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs02448252
NCID-ZINC05202732