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ASINEX-ZINC00709152

 MMsINC code: MMs00151042
Type: Ionized
Formula: C21H27F3N5O3+
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C21H26F3N5O3/c1-31-15-4-2-14(3-5-15)16-12-18(21(22,23)24)29-19(26-16)13-17(27-29)20(30)25-6-7-28-8-10-32-11-9-28/h2-5,13,16,18,26H,6-12H2,1H3,(H,25,30)/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.473 g/mol  logS: -3.53856  SlogP: 1.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348847  Sterimol/B1: 2.35171  Sterimol/B2: 3.28733  Sterimol/B3: 4.29448
  Sterimol/B4: 7.33354  Sterimol/L: 22.8245 
 
 Surface and Volume Properties
  Accessible surface: 737.91  Positive charged surface: 514.262  Negative charged surface: 223.648  Volume: 403.875
  Hydrophobic surface: 523.682  Hydrophilic surface: 214.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00151041
ASINEX-ZINC00709152