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MMsINC code: MMs03511987

Type: Ionized
Formula: C₁₈H₂₂F₃N₃+2

SMILES:

FC(F)(F)c1ccccc1C([NH+]1CC[NH2+]CC1)Cc1ncccc1

InChI:

InChI=1/C18H20F3N3/c19-18(20,21)16-7-2-1-6-15(16)17(24-11-9-22-10-12-24)13-14-5-3-4-8-23-14/h1-8,17,22H,9-13H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.18 kcal/mol

Physical Properties
Molecular Weight: 337.389 g/mol	logS: -2.90403	SlogP: 1.25307	Reactive groups: 0

Topological Properties
Globularity: 0.314707	Sterimol/B1: 2.28744	Sterimol/B2: 3.82067	Sterimol/B3: 5.89365
Sterimol/B4: 7.67961	Sterimol/L: 12.4754

Surface and Volume Properties
Accessible surface: 530.889	Positive charged surface: 346.622	Negative charged surface: 184.267	Volume: 315.75
Hydrophobic surface: 384.789	Hydrophilic surface: 146.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs03511986
PUBCHEM-ZINC06045472