MMsINC Database Search


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MMsINC code: MMs03227057

Type: Neutral
Formula: C₁₇H₁₇ClF₃N₃

SMILES:

Clc1cc(cnc1N1CCN(CC1)Cc1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H17ClF3N3/c18-15-10-14(17(19,20)21)11-22-16(15)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.835 kcal/mol

Physical Properties
Molecular Weight: 355.791 g/mol	logS: -3.97088	SlogP: 4.6539	Reactive groups: 0

Topological Properties
Globularity: 0.0890891	Sterimol/B1: 2.31714	Sterimol/B2: 3.81247	Sterimol/B3: 4.11063
Sterimol/B4: 6.06485	Sterimol/L: 16.6759

Surface and Volume Properties
Accessible surface: 573.06	Positive charged surface: 311.398	Negative charged surface: 261.663	Volume: 311.25
Hydrophobic surface: 449.593	Hydrophilic surface: 123.467

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

MMs03227058
PUBCHEM-ZINC05242758