MMsINC Database Search


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MMsINC code: MMs00000590

Type: Neutral
Formula: C₁₈H₁₈F₄N₂

SMILES:

Fc1ccc(cc1)C(N1CCNCC1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H18F4N2/c19-16-7-3-14(4-8-16)17(24-11-9-23-10-12-24)13-1-5-15(6-2-13)18(20,21)22/h1-8,17,23H,9-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.35 kcal/mol

Physical Properties
Molecular Weight: 338.348 g/mol	logS: -4.29154	SlogP: 4.2461	Reactive groups: 0

Topological Properties
Globularity: 0.200572	Sterimol/B1: 2.47524	Sterimol/B2: 5.47789	Sterimol/B3: 6.06899
Sterimol/B4: 6.32631	Sterimol/L: 13.3138

Surface and Volume Properties
Accessible surface: 540.171	Positive charged surface: 300.092	Negative charged surface: 240.079	Volume: 299.625
Hydrophobic surface: 403.948	Hydrophilic surface: 136.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00000591
ACDBLOCKS-ZINC02534001