MMsINC Database Search


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MMsINC code: MMs03028609

Type: Neutral
Formula: C₂₁H₂₁F₃N₄

SMILES:

FC(F)(F)c1nc2c(nc1N1CCN(CC1)c1cccc(C)c1C)cccc2

InChI:

InChI=1/C21H21F3N4/c1-14-6-5-9-18(15(14)2)27-10-12-28(13-11-27)20-19(21(22,23)24)25-16-7-3-4-8-17(16)26-20/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.23 kcal/mol

Physical Properties
Molecular Weight: 386.421 g/mol	logS: -4.6372	SlogP: 4.90354	Reactive groups: 0

Topological Properties
Globularity: 0.0399963	Sterimol/B1: 3.29547	Sterimol/B2: 3.56113	Sterimol/B3: 3.61116
Sterimol/B4: 7.08042	Sterimol/L: 18.1668

Surface and Volume Properties
Accessible surface: 618.039	Positive charged surface: 362.079	Negative charged surface: 255.961	Volume: 353.875
Hydrophobic surface: 483.241	Hydrophilic surface: 134.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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.