MMsINC Database Search


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

MMsINC code: MMs00210487

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C20H21ClN2O4/c1-26-17-8-4-7-16(18(17)27-2)20(25)23-11-9-22(10-12-23)19(24)14-5-3-6-15(21)13-14/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.896 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -4.24339	SlogP: 2.9554	Reactive groups: 0

Topological Properties
Globularity: 0.123082	Sterimol/B1: 3.37384	Sterimol/B2: 4.03945	Sterimol/B3: 4.87051
Sterimol/B4: 7.00576	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 623.613	Positive charged surface: 395.774	Negative charged surface: 227.839	Volume: 358.375
Hydrophobic surface: 550.168	Hydrophilic surface: 73.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.