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ASINEX-ZINC04858173

 MMsINC code: MMs00386155
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O1c2cc(NC(=O)C[NH+]3CCN(CC3)c3nc4c(n3C(C)C)cccc4)ccc2OC1
InChI:   InChI=1/C23H27N5O3/c1-16(2)28-19-6-4-3-5-18(19)25-23(28)27-11-9-26(10-12-27)14-22(29)24-17-7-8-20-21(13-17)31-15-30-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.85603  SlogP: 1.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708891  Sterimol/B1: 2.42119  Sterimol/B2: 3.552  Sterimol/B3: 5.2421
  Sterimol/B4: 7.23384  Sterimol/L: 21.2288 
 
 Surface and Volume Properties
  Accessible surface: 710.624  Positive charged surface: 497.875  Negative charged surface: 212.749  Volume: 415.125
  Hydrophobic surface: 532.13  Hydrophilic surface: 178.494
 
 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:


MMs00386154
ASINEX-ZINC04858173