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ASINEX-ZINC04231318

 MMsINC code: MMs00320902
Type: Ionized
Formula: C23H28FN4O2+
SMILES:   Fc1ccc(NC(=O)N(CC2=Cc3c(NC2=O)cc(cc3)C)CCC[NH+](C)C)cc1
InChI:   InChI=1/C23H27FN4O2/c1-16-5-6-17-14-18(22(29)26-21(17)13-16)15-28(12-4-11-27(2)3)23(30)25-20-9-7-19(24)8-10-20/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -4.80061  SlogP: 2.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755771  Sterimol/B1: 2.46668  Sterimol/B2: 5.35495  Sterimol/B3: 5.36402
  Sterimol/B4: 9.46574  Sterimol/L: 17.5742 
 
 Surface and Volume Properties
  Accessible surface: 728.831  Positive charged surface: 493.187  Negative charged surface: 235.644  Volume: 406.875
  Hydrophobic surface: 585.26  Hydrophilic surface: 143.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00320901
ASINEX-ZINC04231318