MMsINC Database Search


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MMsINC code: MMs02649978

Type: Ionized
Formula: C₁₄H₂₅FN₂+2

SMILES:

Fc1cc(ccc1)C[NH+](CC[NH+](CC)CC)C

InChI:

InChI=1/C14H23FN2/c1-4-17(5-2)10-9-16(3)12-13-7-6-8-14(15)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4709 kcal/mol

Physical Properties
Molecular Weight: 240.366 g/mol	logS: -2.05484	SlogP: 0.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0749365	Sterimol/B1: 2.22255	Sterimol/B2: 3.64205	Sterimol/B3: 3.69099
Sterimol/B4: 6.41408	Sterimol/L: 15.2959

Surface and Volume Properties
Accessible surface: 520.373	Positive charged surface: 381.318	Negative charged surface: 139.055	Volume: 270.125
Hydrophobic surface: 430.724	Hydrophilic surface: 89.649

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

search links for this molecule:

Parent related molecule:

MMs02649977
PUBCHEM-ZINC00280427