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MMsINC code: MMs00325161

Type: Neutral
Formula: C₂₁H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21F3N4O/c22-21(23,24)15-5-1-2-6-16(15)25-19(29)13-28-11-9-14(10-12-28)20-26-17-7-3-4-8-18(17)27-20/h1-8,14H,9-13H2,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2719 kcal/mol

Physical Properties
Molecular Weight: 402.42 g/mol	logS: -5.04924	SlogP: 4.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0312827	Sterimol/B1: 2.69295	Sterimol/B2: 3.09833	Sterimol/B3: 3.54754
Sterimol/B4: 7.02793	Sterimol/L: 20.0259

Surface and Volume Properties
Accessible surface: 650.452	Positive charged surface: 369.142	Negative charged surface: 281.31	Volume: 357.125
Hydrophobic surface: 494.877	Hydrophilic surface: 155.575

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00325162
ASINEX-ZINC04315258