MMsINC Database Search


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

MMsINC code: MMs03499393

Type: Ionized
Formula: C₁₆H₂₄FN₄+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1CNCC[NH+](CC)CC

InChI:

InChI=1/C16H23FN4/c1-3-21(4-2)10-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7774 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -2.7795	SlogP: 1.4965	Reactive groups: 0

Topological Properties
Globularity: 0.0856088	Sterimol/B1: 2.29804	Sterimol/B2: 3.07844	Sterimol/B3: 5.17138
Sterimol/B4: 7.72889	Sterimol/L: 15.375

Surface and Volume Properties
Accessible surface: 580.998	Positive charged surface: 408.943	Negative charged surface: 172.055	Volume: 302.625
Hydrophobic surface: 450.143	Hydrophilic surface: 130.855

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03499392
PUBCHEM-ZINC06024461