MMsINC Database Search


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MMsINC code: MMs02107802

Type: Neutral
Formula: C₁₉H₁₉ClF₃N₃O

SMILES:

Clc1cc(cnc1CCC(=O)N1CCN(CC1)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C19H19ClF3N3O/c20-16-12-14(19(21,22)23)13-24-17(16)6-7-18(27)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-5,12-13H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.056 kcal/mol

Physical Properties
Molecular Weight: 397.828 g/mol	logS: -3.92462	SlogP: 4.34667	Reactive groups: 0

Topological Properties
Globularity: 0.0559693	Sterimol/B1: 2.94422	Sterimol/B2: 4.14499	Sterimol/B3: 4.41232
Sterimol/B4: 6.45155	Sterimol/L: 19.095

Surface and Volume Properties
Accessible surface: 626.4	Positive charged surface: 331.327	Negative charged surface: 295.072	Volume: 342.5
Hydrophobic surface: 471.001	Hydrophilic surface: 155.399

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.