MMsINC Database Search


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MMsINC code: MMs02163388

Type: Neutral
Formula: C₁₆H₂₁ClF₃N₃O₂

SMILES:

Clc1cc(cnc1N1CCC(NC(OC(C)(C)C)=O)CC1)C(F)(F)F

InChI:

InChI=1/C16H21ClF3N3O2/c1-15(2,3)25-14(24)22-11-4-6-23(7-5-11)13-12(17)8-10(9-21-13)16(18,19)20/h8-9,11H,4-7H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2498 kcal/mol

Physical Properties
Molecular Weight: 379.81 g/mol	logS: -3.93965	SlogP: 4.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0549769	Sterimol/B1: 2.32349	Sterimol/B2: 2.87805	Sterimol/B3: 5.11126
Sterimol/B4: 5.37281	Sterimol/L: 18.7357

Surface and Volume Properties
Accessible surface: 609.35	Positive charged surface: 353.808	Negative charged surface: 255.543	Volume: 325.375
Hydrophobic surface: 398.512	Hydrophilic surface: 210.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.