MMsINC Database Search


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MMsINC code: MMs03191120

Type: Neutral
Formula: C₂₀H₂₈F₂N₂

SMILES:

Fc1cc(ccc1F)CN1CCN2C(CCC2)C1C1CCCCC1

InChI:

InChI=1/C20H28F2N2/c21-17-9-8-15(13-18(17)22)14-24-12-11-23-10-4-7-19(23)20(24)16-5-2-1-3-6-16/h8-9,13,16,19-20H,1-7,10-12,14H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.747 kcal/mol

Physical Properties
Molecular Weight: 334.454 g/mol	logS: -4.61977	SlogP: 4.4601	Reactive groups: 0

Topological Properties
Globularity: 0.194383	Sterimol/B1: 3.20623	Sterimol/B2: 4.78271	Sterimol/B3: 5.2459
Sterimol/B4: 5.29462	Sterimol/L: 14.34

Surface and Volume Properties
Accessible surface: 545.644	Positive charged surface: 385.961	Negative charged surface: 159.683	Volume: 324
Hydrophobic surface: 542.823	Hydrophilic surface: 2.821

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

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

MMs03191121
PUBCHEM-ZINC05032670