MMsINC Database Search


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

MMsINC code: MMs00367133

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₃+

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C17H22ClN3O3/c18-14-1-3-15(4-2-14)21-12-13(11-16(21)22)17(23)19-5-6-20-7-9-24-10-8-20/h1-4,13H,5-12H2,(H,19,23)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2446 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -2.34006	SlogP: -0.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0197285	Sterimol/B1: 3.01509	Sterimol/B2: 3.15709	Sterimol/B3: 3.96444
Sterimol/B4: 5.35328	Sterimol/L: 20.0299

Surface and Volume Properties
Accessible surface: 619.848	Positive charged surface: 420.312	Negative charged surface: 199.536	Volume: 330.75
Hydrophobic surface: 501.79	Hydrophilic surface: 118.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00367132
ASINEX-ZINC04731808