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MAYBRIDGE-ZINC04390514

 MMsINC code: MMs02174135
Type: Neutral
Formula: C18H18ClF3N4O2
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)c2ncccc2C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C18H18ClF3N4O2/c1-28-15-5-4-12(19)11-14(15)24-17(27)26-9-7-25(8-10-26)16-13(18(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.815 g/mol  logS: -4.08713  SlogP: 4.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730828  Sterimol/B1: 2.49506  Sterimol/B2: 4.28071  Sterimol/B3: 4.3828
  Sterimol/B4: 8.66648  Sterimol/L: 17.3376 
 
 Surface and Volume Properties
  Accessible surface: 623.994  Positive charged surface: 376.632  Negative charged surface: 247.363  Volume: 344.625
  Hydrophobic surface: 490.728  Hydrophilic surface: 133.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.