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ASINEX-ZINC04980230

 MMsINC code: MMs00420929
Type: Neutral
Formula: C23H32N5+
SMILES:   [NH+](CC(CNC=1n2nc(cc2N=C2C=1CCC2)-c1ccc(cc1)C)(C)C)(C)C
InChI:   InChI=1/C23H31N5/c1-16-9-11-17(12-10-16)20-13-21-25-19-8-6-7-18(19)22(28(21)26-20)24-14-23(2,3)15-27(4)5/h9-13,24H,6-8,14-15H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -4.49689  SlogP: 3.05742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612783  Sterimol/B1: 3.42752  Sterimol/B2: 3.57089  Sterimol/B3: 3.74518
  Sterimol/B4: 11.1941  Sterimol/L: 15.0655 
 
 Surface and Volume Properties
  Accessible surface: 699.217  Positive charged surface: 504.877  Negative charged surface: 194.34  Volume: 404.125
  Hydrophobic surface: 590.863  Hydrophilic surface: 108.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00420930
ASINEX-ZINC04980230