MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02643753

Type: Ionized
Formula: C₁₄H₂₃FN₂+2

SMILES:

Fc1ccc(cc1)C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H21FN2/c1-16-9-7-14(8-10-16)17(2)11-12-3-5-13(15)6-4-12/h3-6,14H,7-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7222 kcal/mol

Physical Properties
Molecular Weight: 238.35 g/mol	logS: -1.9528	SlogP: -0.2161	Reactive groups: 0

Topological Properties
Globularity: 0.0675415	Sterimol/B1: 3.0511	Sterimol/B2: 3.2794	Sterimol/B3: 3.42036
Sterimol/B4: 5.18119	Sterimol/L: 15.0994

Surface and Volume Properties
Accessible surface: 479.744	Positive charged surface: 373.111	Negative charged surface: 106.634	Volume: 257.125
Hydrophobic surface: 405.293	Hydrophilic surface: 74.451

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:

MMs02643752
PUBCHEM-ZINC00237891