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KEYORGANICS-ZINC04089543

 MMsINC code: MMs02121959
Type: Ionized
Formula: C21H23F3N5+
SMILES:   FC(F)(F)c1ccc(-n2nnc(-c3ccccc3)c2C[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C21H22F3N5/c1-27-11-13-28(14-12-27)15-19-20(16-5-3-2-4-6-16)25-26-29(19)18-9-7-17(8-10-18)21(22,23)24/h2-10H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.444 g/mol  logS: -4.55749  SlogP: 2.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953551  Sterimol/B1: 2.14753  Sterimol/B2: 3.12496  Sterimol/B3: 4.61379
  Sterimol/B4: 8.45178  Sterimol/L: 16.3396 
 
 Surface and Volume Properties
  Accessible surface: 631.3  Positive charged surface: 362.927  Negative charged surface: 268.373  Volume: 373
  Hydrophobic surface: 468.966  Hydrophilic surface: 162.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02121957
KEYORGANICS-ZINC04089543