MMsINC Database Search


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

MMsINC code: MMs02039340

Type: Neutral
Formula: C₁₉H₂₂FN₃+2

SMILES:

Fc1cc(ccc1)C[NH+]1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H20FN3/c20-16-5-3-4-14(12-16)13-23-10-8-15(9-11-23)19-21-17-6-1-2-7-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8515 kcal/mol

Physical Properties
Molecular Weight: 311.404 g/mol	logS: -4.01036	SlogP: 2.35	Reactive groups: 0

Topological Properties
Globularity: 0.076627	Sterimol/B1: 2.96702	Sterimol/B2: 3.9312	Sterimol/B3: 3.98565
Sterimol/B4: 5.66552	Sterimol/L: 17.7198

Surface and Volume Properties
Accessible surface: 575.596	Positive charged surface: 388.423	Negative charged surface: 187.173	Volume: 315.75
Hydrophobic surface: 495.52	Hydrophilic surface: 80.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules

MMs02039341
IFLAB-ZINC04315270