MMsINC Database Search


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MMsINC code: MMs03499264

Type: Ionized
Formula: C₁₆H₂₁FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCC(CC1)C

InChI:

InChI=1/C16H20FN3/c1-12-6-8-20(9-7-12)11-14-10-18-19-16(14)13-2-4-15(17)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1853 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -3.62751	SlogP: 2.297	Reactive groups: 0

Topological Properties
Globularity: 0.256828	Sterimol/B1: 2.93403	Sterimol/B2: 4.75598	Sterimol/B3: 4.94578
Sterimol/B4: 6.80073	Sterimol/L: 11.9121

Surface and Volume Properties
Accessible surface: 496.978	Positive charged surface: 355.801	Negative charged surface: 141.177	Volume: 279.125
Hydrophobic surface: 405.483	Hydrophilic surface: 91.495

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

MMs03499263
PUBCHEM-ZINC06024349