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CHEMBRIDGE-ZINC03832730

 MMsINC code: MMs00754738
Type: Neutral
Formula: C20H19N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(-[n+]3ccc(cc3)C(=O)NCc3ccccc3)[nH]c12)C
InChI:   InChI=1/C20H18N6O3/c1-24-16-15(18(28)25(2)20(24)29)22-19(23-16)26-10-8-14(9-11-26)17(27)21-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H-,21,22,23,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.411 g/mol  logS: -3.74543  SlogP: 1.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198822  Sterimol/B1: 2.75454  Sterimol/B2: 3.6177  Sterimol/B3: 3.61834
  Sterimol/B4: 7.15976  Sterimol/L: 19.726 
 
 Surface and Volume Properties
  Accessible surface: 667.206  Positive charged surface: 453.656  Negative charged surface: 213.55  Volume: 358.75
  Hydrophobic surface: 464.652  Hydrophilic surface: 202.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.