MMsINC Database Search


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

MMsINC code: MMs00892448

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOCC)c(OC)cc1

InChI:

InChI=1/C20H22ClN3O3/c1-3-27-10-4-9-22-20(25)14-5-7-17-16(11-14)23-13-24(17)18-12-15(21)6-8-19(18)26-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2901 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -5.12487	SlogP: 3.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0462097	Sterimol/B1: 2.57833	Sterimol/B2: 4.7968	Sterimol/B3: 5.14406
Sterimol/B4: 7.22006	Sterimol/L: 21.0711

Surface and Volume Properties
Accessible surface: 695.324	Positive charged surface: 458.582	Negative charged surface: 236.741	Volume: 364.625
Hydrophobic surface: 590.22	Hydrophilic surface: 105.104

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.