MMsINC Database Search


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MMsINC code: MMs03449851

Type: Neutral
Formula: C₁₈H₁₈F₂N₂

SMILES:

Fc1cccc(F)c1Cn1c2c(nc1C(C)C)c(ccc2)C

InChI:

InChI=1/C18H18F2N2/c1-11(2)18-21-17-12(3)6-4-9-16(17)22(18)10-13-14(19)7-5-8-15(13)20/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.189 kcal/mol

Physical Properties
Molecular Weight: 300.352 g/mol	logS: -4.61275	SlogP: 5.06102	Reactive groups: 0

Topological Properties
Globularity: 0.179537	Sterimol/B1: 2.1749	Sterimol/B2: 5.03523	Sterimol/B3: 5.42039
Sterimol/B4: 5.7515	Sterimol/L: 12.7156

Surface and Volume Properties
Accessible surface: 512.264	Positive charged surface: 310.64	Negative charged surface: 201.624	Volume: 290
Hydrophobic surface: 454.66	Hydrophilic surface: 57.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.