MMsINC Database Search


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MMsINC code: MMs01190986

Type: Neutral
Formula: C₂₁H₂₂F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1c2c(cc1C(=O)NCC(C)C)cc(N)cc2

InChI:

InChI=1/C21H22F3N3O/c1-13(2)11-26-20(28)19-10-15-9-17(25)7-8-18(15)27(19)12-14-3-5-16(6-4-14)21(22,23)24/h3-10,13H,11-12,25H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6589 kcal/mol

Physical Properties
Molecular Weight: 389.421 g/mol	logS: -5.14392	SlogP: 5.2543	Reactive groups: 0

Topological Properties
Globularity: 0.088753	Sterimol/B1: 3.39207	Sterimol/B2: 4.57501	Sterimol/B3: 6.07859
Sterimol/B4: 8.20024	Sterimol/L: 14.7631

Surface and Volume Properties
Accessible surface: 645.178	Positive charged surface: 345.406	Negative charged surface: 293.61	Volume: 360.375
Hydrophobic surface: 402.137	Hydrophilic surface: 243.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.