MMsINC Database Search


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MMsINC code: MMs02174140

Type: Neutral
Formula: C₁₉H₂₁F₃N₄O₂

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C19H21F3N4O2/c1-2-28-16-8-4-3-7-15(16)24-18(27)26-12-10-25(11-13-26)17-14(19(20,21)22)6-5-9-23-17/h3-9H,2,10-13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.319 kcal/mol

Physical Properties
Molecular Weight: 394.397 g/mol	logS: -3.68005	SlogP: 4.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0698837	Sterimol/B1: 2.13839	Sterimol/B2: 4.18236	Sterimol/B3: 4.53526
Sterimol/B4: 8.93252	Sterimol/L: 17.1663

Surface and Volume Properties
Accessible surface: 634.751	Positive charged surface: 413.026	Negative charged surface: 221.725	Volume: 349
Hydrophobic surface: 479.936	Hydrophilic surface: 154.815

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.