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CHEMDIV-ZINC05200761

 MMsINC code: MMs00995174
Type: Ionized
Formula: C19H23F3N5O+
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C19H22F3N5O/c1-25-7-9-26(10-8-25)18(28)15-12-17-23-14(13-5-3-2-4-6-13)11-16(19(20,21)22)27(17)24-15/h2-6,12,14,16,23H,7-11H2,1H3/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.421 g/mol  logS: -3.23955  SlogP: 2.1248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564331  Sterimol/B1: 3.23382  Sterimol/B2: 3.25988  Sterimol/B3: 4.384
  Sterimol/B4: 6.86232  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 609.742  Positive charged surface: 401.425  Negative charged surface: 208.317  Volume: 352.75
  Hydrophobic surface: 435.477  Hydrophilic surface: 174.265
 
 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:


MMs00995173
CHEMDIV-ZINC05200761