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CHEMDIV-ZINC04195485

 MMsINC code: MMs00932382
Type: Ionized
Formula: C24H26F3N4O2+
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C24H25F3N4O2/c1-32-20-9-8-18(14-21(20)33-2)19-15-22(24(25,26)27)29-23(28-19)31-12-10-30(11-13-31)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.492 g/mol  logS: -6.31254  SlogP: 3.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690466  Sterimol/B1: 2.88368  Sterimol/B2: 3.07222  Sterimol/B3: 5.66854
  Sterimol/B4: 10.1184  Sterimol/L: 18.6097 
 
 Surface and Volume Properties
  Accessible surface: 763.696  Positive charged surface: 509.005  Negative charged surface: 250.818  Volume: 423.625
  Hydrophobic surface: 594.411  Hydrophilic surface: 169.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00932381
CHEMDIV-ZINC04195485