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MMsINC code: MMs03510976

Type: Ionized
Formula: C₁₈H₂₀ClF₃N₃+

SMILES:

Clc1ccc(cc1C([NH+]1CCNCC1)c1ncc(cc1)C)C(F)(F)F

InChI:

InChI=1/C18H19ClF3N3/c1-12-2-5-16(24-11-12)17(25-8-6-23-7-9-25)14-10-13(18(20,21)22)3-4-15(14)19/h2-5,10-11,17,23H,6-9H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6434 kcal/mol

Physical Properties
Molecular Weight: 370.826 g/mol	logS: -3.76171	SlogP: 3.04672	Reactive groups: 0

Topological Properties
Globularity: 0.259207	Sterimol/B1: 3.9965	Sterimol/B2: 5.08641	Sterimol/B3: 5.48553
Sterimol/B4: 7.7424	Sterimol/L: 13.1281

Surface and Volume Properties
Accessible surface: 587.171	Positive charged surface: 334.665	Negative charged surface: 252.505	Volume: 331.625
Hydrophobic surface: 442.142	Hydrophilic surface: 145.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03510975
PUBCHEM-ZINC06044555