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CHEMBLOCK-ZINC04625985

 MMsINC code: MMs00565866
Type: Ionized
Formula: C25H35N4O2+
SMILES:   O(CC)c1cc(ccc1OCC)CNc1nc2c(n1CC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C25H34N4O2/c1-3-30-23-13-12-20(18-24(23)31-4-2)19-26-25-27-21-10-6-7-11-22(21)29(25)17-16-28-14-8-5-9-15-28/h6-7,10-13,18H,3-5,8-9,14-17,19H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.24752  SlogP: 4.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148923  Sterimol/B1: 2.90397  Sterimol/B2: 4.78939  Sterimol/B3: 7.04848
  Sterimol/B4: 8.11542  Sterimol/L: 18.9531 
 
 Surface and Volume Properties
  Accessible surface: 765.564  Positive charged surface: 566.853  Negative charged surface: 198.711  Volume: 443.625
  Hydrophobic surface: 658.054  Hydrophilic surface: 107.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00565865
CHEMBLOCK-ZINC04625985