MMsINC Database Search


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MMsINC code: MMs00108657

Type: Neutral
Formula: C₁₈H₂₀F₂N₂

SMILES:

Fc1ccccc1CN1CCN(CC1)Cc1cc(F)ccc1

InChI:

InChI=1/C18H20F2N2/c19-17-6-3-4-15(12-17)13-21-8-10-22(11-9-21)14-16-5-1-2-7-18(16)20/h1-7,12H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.78 kcal/mol

Physical Properties
Molecular Weight: 302.368 g/mol	logS: -3.66092	SlogP: 3.8154	Reactive groups: 0

Topological Properties
Globularity: 0.0826652	Sterimol/B1: 2.68849	Sterimol/B2: 4.03594	Sterimol/B3: 4.29902
Sterimol/B4: 5.49498	Sterimol/L: 15.3654

Surface and Volume Properties
Accessible surface: 540.1	Positive charged surface: 344.754	Negative charged surface: 195.346	Volume: 294.125
Hydrophobic surface: 526.108	Hydrophilic surface: 13.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00108658
ASINEX-ZINC00285268