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PUBCHEM-ZINC06554097

 MMsINC code: MMs03792980
Type: Ionized
Formula: C22H27N6O3+
SMILES:   O=C1NC2=CC=C(NC2=N1)NC(=O)CCC(=O)N1CC[NH+](CC1)CCc1ccccc1
InChI:   InChI=1/C22H26N6O3/c29-19(24-18-7-6-17-21(25-18)26-22(31)23-17)8-9-20(30)28-14-12-27(13-15-28)11-10-16-4-2-1-3-5-16/h1-7H,8-15H2,(H3,23,24,25,26,29,31)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.497 g/mol  logS: -3.43749  SlogP: -0.69723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024594  Sterimol/B1: 2.27037  Sterimol/B2: 3.64491  Sterimol/B3: 4.67879
  Sterimol/B4: 7.94581  Sterimol/L: 23.0098 
 
 Surface and Volume Properties
  Accessible surface: 736.851  Positive charged surface: 500.651  Negative charged surface: 236.199  Volume: 406
  Hydrophobic surface: 486.912  Hydrophilic surface: 249.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03792979
PUBCHEM-ZINC06554097