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CHEMDIV-ZINC06805327

 MMsINC code: MMs01032550
Type: Ionized
Formula: C22H25N4O2+
SMILES:   O1Cc2c(n(nc2)CC(=O)NCC[NH+](Cc2ccccc2)C)-c2c1cccc2
InChI:   InChI=1/C22H24N4O2/c1-25(14-17-7-3-2-4-8-17)12-11-23-21(27)15-26-22-18(13-24-26)16-28-20-10-6-5-9-19(20)22/h2-10,13H,11-12,14-16H2,1H3,(H,23,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.09686  SlogP: 2.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462847  Sterimol/B1: 2.79094  Sterimol/B2: 4.06294  Sterimol/B3: 5.22446
  Sterimol/B4: 6.8093  Sterimol/L: 19.9804 
 
 Surface and Volume Properties
  Accessible surface: 680.872  Positive charged surface: 479.575  Negative charged surface: 201.297  Volume: 378.125
  Hydrophobic surface: 576.774  Hydrophilic surface: 104.098
 
 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:


MMs01032549
CHEMDIV-ZINC06805327