MMsINC Database Search


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

MMsINC code: MMs00795396

Type: Neutral
Formula: C₂₃H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)Nc1cc(ccc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C23H17ClN4O2/c24-17-10-8-15(9-11-17)23(30)26-14-22(29)27-18-5-3-4-16(12-18)21-13-25-19-6-1-2-7-20(19)28-21/h1-13H,14H2,(H,26,30)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.759 kcal/mol

Physical Properties
Molecular Weight: 416.868 g/mol	logS: -5.95611	SlogP: 4.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0254312	Sterimol/B1: 2.45203	Sterimol/B2: 2.82784	Sterimol/B3: 3.71845
Sterimol/B4: 10.9675	Sterimol/L: 17.9858

Surface and Volume Properties
Accessible surface: 699.162	Positive charged surface: 359.767	Negative charged surface: 334.024	Volume: 379.25
Hydrophobic surface: 566.466	Hydrophilic surface: 132.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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.