MMsINC Database Search


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MMsINC code: MMs03041398

Type: Neutral
Formula: C₁₈H₁₈FIN₂

SMILES:

Ic1ccccc1-c1[nH]c2c(cc(F)cc2)c1CCCCN

InChI:

InChI=1/C18H18FIN2/c19-12-8-9-17-15(11-12)13(5-3-4-10-21)18(22-17)14-6-1-2-7-16(14)20/h1-2,6-9,11,22H,3-5,10,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.764 kcal/mol

Physical Properties
Molecular Weight: 408.258 g/mol	logS: -5.48639	SlogP: 4.85997	Reactive groups: 0

Topological Properties
Globularity: 0.14528	Sterimol/B1: 2.43721	Sterimol/B2: 2.57324	Sterimol/B3: 6.56813
Sterimol/B4: 9.08428	Sterimol/L: 13.698

Surface and Volume Properties
Accessible surface: 574.934	Positive charged surface: 318.706	Negative charged surface: 253.338	Volume: 316.5
Hydrophobic surface: 486.491	Hydrophilic surface: 88.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03041399
PUBCHEM-ZINC03686039