MMsINC Database Search


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MMsINC code: MMs02362808

Type: Neutral
Formula: C₁₇H₂₂ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)N(C(C)C)C1CCCCC1)C(F)(F)F

InChI:

InChI=1/C17H22ClF3N2O/c1-11(2)23(13-6-4-3-5-7-13)16(24)22-15-10-12(17(19,20)21)8-9-14(15)18/h8-11,13H,3-7H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4357 kcal/mol

Physical Properties
Molecular Weight: 362.823 g/mol	logS: -5.2386	SlogP: 6.2453	Reactive groups: 0

Topological Properties
Globularity: 0.118916	Sterimol/B1: 2.3413	Sterimol/B2: 2.87009	Sterimol/B3: 5.3336
Sterimol/B4: 7.48448	Sterimol/L: 13.4459

Surface and Volume Properties
Accessible surface: 573.183	Positive charged surface: 295.456	Negative charged surface: 277.726	Volume: 320.125
Hydrophobic surface: 423.124	Hydrophilic surface: 150.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.