MMsINC Database Search


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MMsINC code: MMs00000599

Type: Neutral
Formula: C₁₈H₁₉F₃N₂

SMILES:

FC(F)(F)c1ccccc1C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C18H19F3N2/c19-18(20,21)16-9-5-4-8-15(16)17(14-6-2-1-3-7-14)23-12-10-22-11-13-23/h1-9,17,22H,10-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.529 kcal/mol

Physical Properties
Molecular Weight: 320.358 g/mol	logS: -3.99656	SlogP: 4.107	Reactive groups: 0

Topological Properties
Globularity: 0.348004	Sterimol/B1: 2.48796	Sterimol/B2: 3.58288	Sterimol/B3: 5.11325
Sterimol/B4: 8.88236	Sterimol/L: 11.7087

Surface and Volume Properties
Accessible surface: 509.847	Positive charged surface: 310.64	Negative charged surface: 199.207	Volume: 295.25
Hydrophobic surface: 404.168	Hydrophilic surface: 105.679

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000601
ACDBLOCKS-ZINC02534005