MMsINC Database Search


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MMsINC code: MMs02167894

Type: Neutral
Formula: C₁₉H₂₁F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCCN(CC1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H21F3N4O2/c1-28-16-6-3-2-5-15(16)24-18(27)26-10-4-9-25(11-12-26)17-8-7-14(13-23-17)19(20,21)22/h2-3,5-8,13H,4,9-12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.006 kcal/mol

Physical Properties
Molecular Weight: 394.397 g/mol	logS: -3.55461	SlogP: 4.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0806467	Sterimol/B1: 2.08505	Sterimol/B2: 3.3178	Sterimol/B3: 4.29123
Sterimol/B4: 9.31376	Sterimol/L: 17.4816

Surface and Volume Properties
Accessible surface: 623.515	Positive charged surface: 402.064	Negative charged surface: 221.451	Volume: 343.625
Hydrophobic surface: 475.28	Hydrophilic surface: 148.235

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: no related molecules available.