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IBS-ZINC05206030

 MMsINC code: MMs01929855
Type: Ionized
Formula: C21H25F3N5O+
SMILES:   FC(F)(F)c1nn2c(N=C(C=C2NCCC[NH+]2CCOCC2)C)c1-c1ccccc1
InChI:   InChI=1/C21H24F3N5O/c1-15-14-17(25-8-5-9-28-10-12-30-13-11-28)29-20(26-15)18(16-6-3-2-4-7-16)19(27-29)21(22,23)24/h2-4,6-7,14,25H,5,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.459 g/mol  logS: -5.0349  SlogP: 2.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025547  Sterimol/B1: 2.09284  Sterimol/B2: 2.86107  Sterimol/B3: 3.60922
  Sterimol/B4: 9.53279  Sterimol/L: 21.0936 
 
 Surface and Volume Properties
  Accessible surface: 705.722  Positive charged surface: 462.966  Negative charged surface: 242.756  Volume: 387.375
  Hydrophobic surface: 538.715  Hydrophilic surface: 167.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01929854
IBS-ZINC05206030