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MAYBRIDGE-ZINC04299358

 MMsINC code: MMs02163101
Type: Ionized
Formula: C18H21F4N4O2+
SMILES:   Fc1ccc(OCC(O)C[NH+]2CCN(CC2)c2nc(ccn2)C(F)(F)F)cc1
InChI:   InChI=1/C18H20F4N4O2/c19-13-1-3-15(4-2-13)28-12-14(27)11-25-7-9-26(10-8-25)17-23-6-5-16(24-17)18(20,21)22/h1-6,14,27H,7-12H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.384 g/mol  logS: -3.98586  SlogP: 1.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348395  Sterimol/B1: 2.69293  Sterimol/B2: 3.00769  Sterimol/B3: 4.31611
  Sterimol/B4: 5.91431  Sterimol/L: 20.7215 
 
 Surface and Volume Properties
  Accessible surface: 662.428  Positive charged surface: 420.908  Negative charged surface: 241.521  Volume: 344.25
  Hydrophobic surface: 475.182  Hydrophilic surface: 187.246
 
 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:


MMs02163100
MAYBRIDGE-ZINC04299358