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ASINEX-ZINC04847734

 MMsINC code: MMs00377845
Type: Ionized
Formula: C21H25FN5O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C21H24FN5O/c1-15-10-12-26(13-11-15)20(17-4-8-19(28)9-5-17)21-23-24-25-27(21)14-16-2-6-18(22)7-3-16/h2-9,15,20,28H,10-14H2,1H3/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -3.64655  SlogP: 2.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292165  Sterimol/B1: 4.17822  Sterimol/B2: 5.69455  Sterimol/B3: 6.1876
  Sterimol/B4: 8.19961  Sterimol/L: 12.9393 
 
 Surface and Volume Properties
  Accessible surface: 616.125  Positive charged surface: 374.793  Negative charged surface: 208.394  Volume: 372.375
  Hydrophobic surface: 499.983  Hydrophilic surface: 116.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00377844
ASINEX-ZINC04847734