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ASINEX-ZINC04967701

 MMsINC code: MMs00416566
Type: Ionized
Formula: C18H25FN5O+
SMILES:   Fc1ccccc1C1(O)CC[NH+](CC1)Cc1nnnn1C1CCCC1
InChI:   InChI=1/C18H24FN5O/c19-16-8-4-3-7-15(16)18(25)9-11-23(12-10-18)13-17-20-21-22-24(17)14-5-1-2-6-14/h3-4,7-8,14,25H,1-2,5-6,9-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -2.27699  SlogP: 1.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825786  Sterimol/B1: 3.4515  Sterimol/B2: 4.2424  Sterimol/B3: 4.69947
  Sterimol/B4: 5.0747  Sterimol/L: 17.3134 
 
 Surface and Volume Properties
  Accessible surface: 594.928  Positive charged surface: 389.43  Negative charged surface: 170.096  Volume: 335.875
  Hydrophobic surface: 520.562  Hydrophilic surface: 74.366
 
 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:


MMs00416565
ASINEX-ZINC04967701