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IBS-ZINC04736966

 MMsINC code: MMs01890998
Type: Neutral
Formula: C22H23F3N4O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(=O)N2N=CCC2c2ccccc2)ccc1
InChI:   InChI=1/C22H23F3N4O/c23-22(24,25)18-7-4-8-19(15-18)28-13-11-27(12-14-28)16-21(30)29-20(9-10-26-29)17-5-2-1-3-6-17/h1-8,10,15,20H,9,11-14,16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.447 g/mol  logS: -4.52005  SlogP: 4.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050644  Sterimol/B1: 2.529  Sterimol/B2: 3.42093  Sterimol/B3: 4.10764
  Sterimol/B4: 8.59291  Sterimol/L: 17.1885 
 
 Surface and Volume Properties
  Accessible surface: 671.643  Positive charged surface: 403.226  Negative charged surface: 268.417  Volume: 380
  Hydrophobic surface: 497.675  Hydrophilic surface: 173.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01890999
IBS-ZINC04736966