MMsINC Database Search


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MMsINC code: MMs00993360

Type: Neutral
Formula: C₁₇H₂₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H23F3N4O/c18-17(19,20)13-6-7-15(21-12-13)23-8-10-24(11-9-23)16(25)22-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3428 kcal/mol

Physical Properties
Molecular Weight: 356.392 g/mol	logS: -2.94974	SlogP: 3.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0464519	Sterimol/B1: 2.77629	Sterimol/B2: 3.05895	Sterimol/B3: 4.33141
Sterimol/B4: 5.43324	Sterimol/L: 19.2026

Surface and Volume Properties
Accessible surface: 601.99	Positive charged surface: 405.306	Negative charged surface: 196.685	Volume: 319.5
Hydrophobic surface: 443.678	Hydrophilic surface: 158.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.