MMsINC Database Search


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

MMsINC code: MMs00941662

Type: Neutral
Formula: C₂₀H₂₁ClFN₄+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C20H20ClFN4/c21-17-7-5-15(6-8-17)20-16(13-23-24-20)14-25-9-11-26(12-10-25)19-4-2-1-3-18(19)22/h1-8,13H,9-12,14H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2545 kcal/mol

Physical Properties
Molecular Weight: 371.867 g/mol	logS: -4.96302	SlogP: 3.0407	Reactive groups: 0

Topological Properties
Globularity: 0.153862	Sterimol/B1: 2.4265	Sterimol/B2: 5.42669	Sterimol/B3: 6.23356
Sterimol/B4: 6.34572	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 609.254	Positive charged surface: 374.701	Negative charged surface: 234.553	Volume: 353.25
Hydrophobic surface: 522.731	Hydrophilic surface: 86.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs00941663
CHEMDIV-ZINC04678020