MMsINC Database Search


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

MMsINC code: MMs01562523

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(N3CCOCC3)cc2)=O)c(N)cc1

InChI:

InChI=1/C19H20ClN3O4/c20-13-1-6-17(21)16(11-13)19(25)27-12-18(24)22-14-2-4-15(5-3-14)23-7-9-26-10-8-23/h1-6,11H,7-10,12,21H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.024 kcal/mol

Physical Properties
Molecular Weight: 389.839 g/mol	logS: -4.4371	SlogP: 2.5543	Reactive groups: 0

Topological Properties
Globularity: 0.0225168	Sterimol/B1: 2.9232	Sterimol/B2: 3.8322	Sterimol/B3: 4.53157
Sterimol/B4: 5.87507	Sterimol/L: 20.2882

Surface and Volume Properties
Accessible surface: 650.026	Positive charged surface: 413.233	Negative charged surface: 236.793	Volume: 349.125
Hydrophobic surface: 501.226	Hydrophilic surface: 148.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.