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NCID-ZINC01574845

 MMsINC code: MMs02233851
Type: Ionized
Formula: C24H38N6+2
SMILES:   [NH+](CCCNc1cc(nc2c1c1nc(cc(NCCC[NH+](C)C)c1cc2)C)C)(C)C
InChI:   InChI=1/C24H36N6/c1-17-16-22(26-12-8-14-30(5)6)23-20(27-17)10-9-19-21(15-18(2)28-24(19)23)25-11-7-13-29(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3,(H,25,28)(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.61 g/mol  logS: -2.9322  SlogP: 1.29284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177173  Sterimol/B1: 2.36998  Sterimol/B2: 3.1256  Sterimol/B3: 3.47956
  Sterimol/B4: 11.8809  Sterimol/L: 21.7184 
 
 Surface and Volume Properties
  Accessible surface: 782.298  Positive charged surface: 655.719  Negative charged surface: 115.717  Volume: 446.75
  Hydrophobic surface: 626.426  Hydrophilic surface: 155.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02233849
NCID-ZINC01574845