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MAYBRIDGE-ZINC04390217

 MMsINC code: MMs02173948
Type: Neutral
Formula: C17H16ClF3N4O
SMILES:   Clc1ccc(NC(=O)N2CCN(CC2)c2nccc(c2)C(F)(F)F)cc1
InChI:   InChI=1/C17H16ClF3N4O/c18-13-1-3-14(4-2-13)23-16(26)25-9-7-24(8-10-25)15-11-12(5-6-22-15)17(19,20)21/h1-6,11H,7-10H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.789 g/mol  logS: -4.03675  SlogP: 4.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374558  Sterimol/B1: 2.86323  Sterimol/B2: 3.00382  Sterimol/B3: 3.92422
  Sterimol/B4: 5.71963  Sterimol/L: 19.1955 
 
 Surface and Volume Properties
  Accessible surface: 597.677  Positive charged surface: 317.101  Negative charged surface: 280.576  Volume: 319.75
  Hydrophobic surface: 441.342  Hydrophilic surface: 156.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.