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ENAMINE-ZINC03407160

MMsINC code: MMs01423511

Type: Neutral
Formula: C₂₂H₂₅F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C22H25F3N4O/c23-22(24,25)17-8-9-20(26-14-17)29-12-10-28(11-13-29)15-21(30)27-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-9,14,19H,3,5,7,10-13,15H2,(H,27,30)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.43 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.463 g/mol	logS: -4.31002	SlogP: 3.82317	Reactive groups: 0

Topological Properties
Globularity: 0.0614589	Sterimol/B1: 2.51403	Sterimol/B2: 3.91365	Sterimol/B3: 4.55462
Sterimol/B4: 7.54097	Sterimol/L: 20.0226

Surface and Volume Properties
Accessible surface: 675.684	Positive charged surface: 432.974	Negative charged surface: 242.71	Volume: 381.875
Hydrophobic surface: 522.88	Hydrophilic surface: 152.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01423512
ENAMINE-ZINC03407160