MMsINC Database Search


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MMsINC code: MMs02039368

Type: Neutral
Formula: C₁₉H₂₂FN₃+2

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H20FN3/c20-16-6-2-1-5-15(16)13-23-11-9-14(10-12-23)19-21-17-7-3-4-8-18(17)22-19/h1-8,14H,9-13H2,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0378 kcal/mol

Physical Properties
Molecular Weight: 311.404 g/mol	logS: -4.01036	SlogP: 2.35	Reactive groups: 0

Topological Properties
Globularity: 0.0783557	Sterimol/B1: 2.48961	Sterimol/B2: 3.46881	Sterimol/B3: 4.58683
Sterimol/B4: 5.78974	Sterimol/L: 17.8895

Surface and Volume Properties
Accessible surface: 575.45	Positive charged surface: 388.997	Negative charged surface: 186.452	Volume: 312.625
Hydrophobic surface: 494.384	Hydrophilic surface: 81.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02039370
IFLAB-ZINC04315282