MMsINC Database Search


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MMsINC code: MMs01684456

Type: Neutral
Formula: C₁₈H₁₈F₃N₅

SMILES:

FC(F)(F)c1nc(N2CCCCC2)c2c(n1)n(nc2)Cc1ccccc1

InChI:

InChI=1/C18H18F3N5/c19-18(20,21)17-23-15(25-9-5-2-6-10-25)14-11-22-26(16(14)24-17)12-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.465 kcal/mol

Physical Properties
Molecular Weight: 361.371 g/mol	logS: -4.87806	SlogP: 4.4616	Reactive groups: 0

Topological Properties
Globularity: 0.104481	Sterimol/B1: 2.38131	Sterimol/B2: 3.57758	Sterimol/B3: 5.83983
Sterimol/B4: 6.94722	Sterimol/L: 15.0526

Surface and Volume Properties
Accessible surface: 584.793	Positive charged surface: 349.758	Negative charged surface: 231.074	Volume: 318.125
Hydrophobic surface: 426.074	Hydrophilic surface: 158.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.