MMsINC Database Search


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MMsINC code: MMs02173290

Type: Neutral
Formula: C₁₈H₁₉ClF₃N₃O

SMILES:

Clc1ccc(N(C(=O)c2cnc(NC(C)C)cc2C(F)(F)F)CC)cc1

InChI:

InChI=1/C18H19ClF3N3O/c1-4-25(13-7-5-12(19)6-8-13)17(26)14-10-23-16(24-11(2)3)9-15(14)18(20,21)22/h5-11H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.366 kcal/mol

Physical Properties
Molecular Weight: 385.817 g/mol	logS: -4.87093	SlogP: 5.5523	Reactive groups: 0

Topological Properties
Globularity: 0.0391959	Sterimol/B1: 2.50241	Sterimol/B2: 2.70775	Sterimol/B3: 3.89325
Sterimol/B4: 7.33496	Sterimol/L: 18.5917

Surface and Volume Properties
Accessible surface: 598.141	Positive charged surface: 301.242	Negative charged surface: 296.899	Volume: 332.625
Hydrophobic surface: 399.16	Hydrophilic surface: 198.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.