MMsINC Database Search


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MMsINC code: MMs01708371

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)C1=NN(CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20F3N3O2/c1-2-3-11-27-20(29)17-10-5-4-9-16(17)18(26-27)19(28)25-13-14-7-6-8-15(12-14)21(22,23)24/h4-10,12H,2-3,11,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7039 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -6.12668	SlogP: 4.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0975451	Sterimol/B1: 2.53278	Sterimol/B2: 3.18185	Sterimol/B3: 5.3901
Sterimol/B4: 11.7767	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 682.309	Positive charged surface: 372.162	Negative charged surface: 310.147	Volume: 358.5
Hydrophobic surface: 469.545	Hydrophilic surface: 212.764

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.