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ASINEX-ZINC04953090

 MMsINC code: MMs00412063
Type: Ionized
Formula: C20H25F3N5O+
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C20H24F3N5O/c1-13-3-5-14(6-4-13)15-11-17(20(21,22)23)28-18(24-15)12-16(25-28)19(29)27-9-7-26(2)8-10-27/h3-6,12,15,17,24H,7-11H2,1-2H3/p+1/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -3.71347  SlogP: 2.43322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492265  Sterimol/B1: 2.94027  Sterimol/B2: 4.66007  Sterimol/B3: 4.80153
  Sterimol/B4: 5.31281  Sterimol/L: 19.3699 
 
 Surface and Volume Properties
  Accessible surface: 640.24  Positive charged surface: 430.384  Negative charged surface: 209.855  Volume: 371.25
  Hydrophobic surface: 467.331  Hydrophilic surface: 172.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00412062
ASINEX-ZINC04953090