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MMsINC code: MMs00397610

Type: Neutral
Formula: C₂₁H₂₂F₃N₅O

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H22F3N5O/c22-21(23,24)16-6-7-19-18(12-16)26-27-29(19)17-8-10-28(11-9-17)14-20(30)25-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8764 kcal/mol

Physical Properties
Molecular Weight: 417.435 g/mol	logS: -4.49796	SlogP: 4.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0348235	Sterimol/B1: 3.40973	Sterimol/B2: 3.56165	Sterimol/B3: 3.73124
Sterimol/B4: 4.53393	Sterimol/L: 22.7191

Surface and Volume Properties
Accessible surface: 683.193	Positive charged surface: 371.171	Negative charged surface: 312.022	Volume: 370.5
Hydrophobic surface: 481.157	Hydrophilic surface: 202.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00397611
ASINEX-ZINC04895223