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MMsINC code: MMs01663821

Type: Neutral
Formula: C₁₇H₁₇F₃N₄O

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17F3N4O/c18-12-4-5-13(17(20)16(12)19)22-15(25)11-23-7-9-24(10-8-23)14-3-1-2-6-21-14/h1-6H,7-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.691 kcal/mol

Physical Properties
Molecular Weight: 350.344 g/mol	logS: -3.29351	SlogP: 2.2596	Reactive groups: 0

Topological Properties
Globularity: 0.0511251	Sterimol/B1: 2.35952	Sterimol/B2: 2.5664	Sterimol/B3: 4.19573
Sterimol/B4: 6.17707	Sterimol/L: 18.2087

Surface and Volume Properties
Accessible surface: 577.294	Positive charged surface: 375.367	Negative charged surface: 201.928	Volume: 303.75
Hydrophobic surface: 518.914	Hydrophilic surface: 58.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01663822
ENAMINE-ZINC06476947