MMsINC Database Search


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MMsINC code: MMs00092894

Type: Neutral
Formula: C₁₄H₁₈F₃N₃O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN1CCN(CC1)C

InChI:

InChI=1/C14H18F3N3O/c1-19-6-8-20(9-7-19)10-13(21)18-12-5-3-2-4-11(12)14(15,16)17/h2-5H,6-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.346 kcal/mol

Physical Properties
Molecular Weight: 301.312 g/mol	logS: -2.58814	SlogP: 2.2028	Reactive groups: 0

Topological Properties
Globularity: 0.05708	Sterimol/B1: 2.83243	Sterimol/B2: 3.83484	Sterimol/B3: 3.83898
Sterimol/B4: 5.06771	Sterimol/L: 15.6991

Surface and Volume Properties
Accessible surface: 517.198	Positive charged surface: 342.551	Negative charged surface: 174.647	Volume: 268.5
Hydrophobic surface: 396.578	Hydrophilic surface: 120.62

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

MMs00092895
ASINEX-ZINC00209746