MMsINC Database Search


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

MMsINC code: MMs02899604

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

Clc1ccc(Oc2ncccc2C(=O)NCCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C22H21ClN2O4/c1-27-19-10-5-15(14-20(19)28-2)11-13-24-21(26)18-4-3-12-25-22(18)29-17-8-6-16(23)7-9-17/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.367 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -5.03126	SlogP: 4.51697	Reactive groups: 0

Topological Properties
Globularity: 0.088433	Sterimol/B1: 2.21868	Sterimol/B2: 3.70141	Sterimol/B3: 7.30853
Sterimol/B4: 7.62913	Sterimol/L: 21.1835

Surface and Volume Properties
Accessible surface: 716.953	Positive charged surface: 471.091	Negative charged surface: 245.862	Volume: 382.75
Hydrophobic surface: 653.537	Hydrophilic surface: 63.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.