MMsINC Database Search


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

MMsINC code: MMs01125576

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CCC(CC2)C)-c2occc2)ccc1Cl

InChI:

InChI=1/C20H19Cl2N3O2/c1-13-6-8-24(9-7-13)20(26)18-12-17(19-3-2-10-27-19)23-25(18)14-4-5-15(21)16(22)11-14/h2-5,10-13H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6453 kcal/mol

Physical Properties
Molecular Weight: 404.297 g/mol	logS: -6.43243	SlogP: 5.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0815626	Sterimol/B1: 2.32321	Sterimol/B2: 5.04024	Sterimol/B3: 5.70639
Sterimol/B4: 10.1363	Sterimol/L: 15.0341

Surface and Volume Properties
Accessible surface: 645.877	Positive charged surface: 325.245	Negative charged surface: 320.633	Volume: 359
Hydrophobic surface: 575.151	Hydrophilic surface: 70.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.