MMsINC Database Search


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

MMsINC code: MMs00658825

Type: Neutral
Formula: C₂₂H₁₄ClN₃O₃

SMILES:

Clc1cc2c(nc(cc2C(=O)Nc2cc3OCOc3cc2)-c2cccnc2)cc1

InChI:

InChI=1/C22H14ClN3O3/c23-14-3-5-18-16(8-14)17(10-19(26-18)13-2-1-7-24-11-13)22(27)25-15-4-6-20-21(9-15)29-12-28-20/h1-11H,12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.096 kcal/mol

Physical Properties
Molecular Weight: 403.825 g/mol	logS: -5.76984	SlogP: 4.9312	Reactive groups: 0

Topological Properties
Globularity: 0.018917	Sterimol/B1: 2.92386	Sterimol/B2: 3.388	Sterimol/B3: 3.6147
Sterimol/B4: 10.2638	Sterimol/L: 18.0484

Surface and Volume Properties
Accessible surface: 640.128	Positive charged surface: 352.927	Negative charged surface: 276.387	Volume: 353.75
Hydrophobic surface: 521.111	Hydrophilic surface: 119.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.