MMsINC Database Search


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MMsINC code: MMs00845234

Type: Neutral
Formula: C₁₆H₂₀FN₃+2

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C16H18FN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7066 kcal/mol

Physical Properties
Molecular Weight: 273.355 g/mol	logS: -2.42624	SlogP: 0.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0626972	Sterimol/B1: 2.32063	Sterimol/B2: 3.59502	Sterimol/B3: 4.63276
Sterimol/B4: 4.71051	Sterimol/L: 16.4157

Surface and Volume Properties
Accessible surface: 512.947	Positive charged surface: 367.89	Negative charged surface: 145.057	Volume: 278.625
Hydrophobic surface: 440.482	Hydrophilic surface: 72.465

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

MMs00845236
CHEMDIV-ZINC00240544