MMsINC Database Search


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MMsINC code: MMs02154466

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCN(CC1)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C20H18F3N3O/c21-20(22,23)15-4-1-3-14(13-15)19(27)26-11-9-25(10-12-26)18-6-2-5-17-16(18)7-8-24-17/h1-8,13,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.372 kcal/mol

Physical Properties
Molecular Weight: 373.378 g/mol	logS: -4.64206	SlogP: 4.4606	Reactive groups: 0

Topological Properties
Globularity: 0.103836	Sterimol/B1: 2.2903	Sterimol/B2: 2.51176	Sterimol/B3: 6.17024
Sterimol/B4: 6.57772	Sterimol/L: 17.093

Surface and Volume Properties
Accessible surface: 599.216	Positive charged surface: 312.632	Negative charged surface: 282.858	Volume: 328.75
Hydrophobic surface: 399.5	Hydrophilic surface: 199.716

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