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CHEMBLOCK-ZINC04625987

 MMsINC code: MMs00565870
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O(CC)c1ccc(cc1OC)CNc1nc2c(n1CC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C24H32N4O2/c1-3-30-22-12-11-19(17-23(22)29-2)18-25-24-26-20-9-5-6-10-21(20)28(24)16-15-27-13-7-4-8-14-27/h5-6,9-12,17H,3-4,7-8,13-16,18H2,1-2H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.92031  SlogP: 3.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754055  Sterimol/B1: 2.96468  Sterimol/B2: 5.09762  Sterimol/B3: 5.37098
  Sterimol/B4: 7.8434  Sterimol/L: 19.0857 
 
 Surface and Volume Properties
  Accessible surface: 722.324  Positive charged surface: 547.046  Negative charged surface: 175.278  Volume: 426.25
  Hydrophobic surface: 641.889  Hydrophilic surface: 80.435
 
 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:


MMs00565869
CHEMBLOCK-ZINC04625987