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ASINEX-ZINC04968526

 MMsINC code: MMs00417491
Type: Ionized
Formula: C17H23FN5O+
SMILES:   Fc1ccc(cc1)C1(O)CC[NH+](CC1C)Cc1nnnn1C1CC1
InChI:   InChI=1/C17H22FN5O/c1-12-10-22(11-16-19-20-21-23(16)15-6-7-15)9-8-17(12,24)13-2-4-14(18)5-3-13/h2-5,12,15,24H,6-11H2,1H3/p+1/t12-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -2.07522  SlogP: 1.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986374  Sterimol/B1: 2.39966  Sterimol/B2: 3.48359  Sterimol/B3: 4.63323
  Sterimol/B4: 5.67155  Sterimol/L: 17.8258 
 
 Surface and Volume Properties
  Accessible surface: 571.028  Positive charged surface: 345.116  Negative charged surface: 191.326  Volume: 321.625
  Hydrophobic surface: 442.743  Hydrophilic surface: 128.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00417490
ASINEX-ZINC04968526