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ASINEX-ZINC04454275

 MMsINC code: MMs00338286
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C)c1ccccc1
InChI:   InChI=1/C23H27N5O3/c1-17(29)28-12-10-27(11-13-28)15-22-25-20-14-18(8-9-21(20)26(22)2)24-23(30)16-31-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.64706  SlogP: 1.4634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190658  Sterimol/B1: 2.11607  Sterimol/B2: 2.79346  Sterimol/B3: 4.09879
  Sterimol/B4: 9.69239  Sterimol/L: 23.2314 
 
 Surface and Volume Properties
  Accessible surface: 751.487  Positive charged surface: 513.628  Negative charged surface: 237.859  Volume: 417.375
  Hydrophobic surface: 616.262  Hydrophilic surface: 135.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00338285
ASINEX-ZINC04454275