MMsINC Database Search


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

MMsINC code: MMs00393039

Type: Ionized
Formula: C₁₈H₂₁ClN₃O₃+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)ccc1C

InChI:

InChI=1/C18H20ClN3O3/c1-13-4-5-14(11-15(13)19)20-17(23)12-21-6-8-22(9-7-21)18(24)16-3-2-10-25-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3187 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -4.09012	SlogP: 1.22082	Reactive groups: 0

Topological Properties
Globularity: 0.0398865	Sterimol/B1: 2.69949	Sterimol/B2: 3.58912	Sterimol/B3: 3.93861
Sterimol/B4: 4.696	Sterimol/L: 20.9294

Surface and Volume Properties
Accessible surface: 629.26	Positive charged surface: 377.153	Negative charged surface: 252.107	Volume: 342.375
Hydrophobic surface: 529.282	Hydrophilic surface: 99.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00393038
ASINEX-ZINC04882260