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NCID-ZINC01614525

 MMsINC code: MMs02264366
Type: Neutral
Formula: C28H38N8+2
SMILES:   [NH+](CCCNc1nc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)NCCC[NH+](C)
C)(C)C
InChI:   InChI=1/C28H36N8/c1-35(2)19-11-17-29-26-25-27(34-28(33-26)30-18-12-20-36(3)4)32-24(22-15-9-6-10-16-22)23(31-25)21-13-7-5-8-14-21/h5-10,13-16H,11-12,17-20H2,1-4H3,(H2,29,30,32,33,34)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.668 g/mol  logS: -6.27082  SlogP: 1.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372781  Sterimol/B1: 2.36826  Sterimol/B2: 3.64577  Sterimol/B3: 4.3784
  Sterimol/B4: 15.4502  Sterimol/L: 19.769 
 
 Surface and Volume Properties
  Accessible surface: 908.982  Positive charged surface: 740.656  Negative charged surface: 165.491  Volume: 509.75
  Hydrophobic surface: 689.844  Hydrophilic surface: 219.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02264367
NCID-ZINC01614525