MMsINC Database Search


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MMsINC code: MMs00001414

Type: Ionized
Formula: C₁₈H₂₀F₃N₂+

SMILES:

FC(F)(F)c1ccccc1C([NH+]1CCNCC1)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/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9842 kcal/mol

Physical Properties
Molecular Weight: 321.366 g/mol	logS: -3.97217	SlogP: 2.6899	Reactive groups: 0

Topological Properties
Globularity: 0.379812	Sterimol/B1: 2.54989	Sterimol/B2: 4.48621	Sterimol/B3: 4.51282
Sterimol/B4: 9.21295	Sterimol/L: 11.745

Surface and Volume Properties
Accessible surface: 527.34	Positive charged surface: 316.844	Negative charged surface: 210.496	Volume: 304.5
Hydrophobic surface: 415.593	Hydrophilic surface: 111.747

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

Parent related molecule:

MMs00001412
ACDBLOCKS-ZINC03729309