MMsINC Database Search


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MMsINC code: MMs01865693

Type: Neutral
Formula: C₁₆H₂₀FN₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CCCC

InChI:

InChI=1/C16H20FN2/c1-2-3-10-18-12-15(19-11-4-5-16(18)19)13-6-8-14(17)9-7-13/h6-9,12H,2-5,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5968 kcal/mol

Physical Properties
Molecular Weight: 259.348 g/mol	logS: -3.70455	SlogP: 3.86077	Reactive groups: 0

Topological Properties
Globularity: 0.0569264	Sterimol/B1: 2.07487	Sterimol/B2: 3.77375	Sterimol/B3: 4.25504
Sterimol/B4: 7.13441	Sterimol/L: 15.7406

Surface and Volume Properties
Accessible surface: 513.497	Positive charged surface: 360.372	Negative charged surface: 153.125	Volume: 267.25
Hydrophobic surface: 454.472	Hydrophilic surface: 59.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.