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MAYBRIDGE-ZINC04324794

 MMsINC code: MMs02166901
Type: Neutral
Formula: C18H19ClF3N5O
SMILES:   Clc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C18H19ClF3N5O/c19-14-3-1-13(2-4-14)16(28)23-7-8-26-9-11-27(12-10-26)17-24-6-5-15(25-17)18(20,21)22/h1-6H,7-12H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.831 g/mol  logS: -4.74785  SlogP: 3.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265584  Sterimol/B1: 2.38533  Sterimol/B2: 3.20225  Sterimol/B3: 4.30398
  Sterimol/B4: 5.82947  Sterimol/L: 21.9942 
 
 Surface and Volume Properties
  Accessible surface: 660.912  Positive charged surface: 371.053  Negative charged surface: 289.859  Volume: 348.625
  Hydrophobic surface: 482.449  Hydrophilic surface: 178.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02166902
MAYBRIDGE-ZINC04324794