MMsINC Database Search


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

MMsINC code: MMs00201676

Type: Tautomer
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc1

InChI:

InChI=1/C23H17ClN2O3/c24-18-10-8-17(9-11-18)21(27)19-20(16-6-2-1-3-7-16)26(23(29)22(19)28)14-15-5-4-12-25-13-15/h1-13,20,27H,14H2/b21-19-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -5.10665	SlogP: 4.7188	Reactive groups: 1

Topological Properties
Globularity: 0.285178	Sterimol/B1: 2.23186	Sterimol/B2: 3.26894	Sterimol/B3: 7.79556
Sterimol/B4: 7.91007	Sterimol/L: 14.8804

Surface and Volume Properties
Accessible surface: 608.328	Positive charged surface: 320.145	Negative charged surface: 288.183	Volume: 368.25
Hydrophobic surface: 475.974	Hydrophilic surface: 132.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00201673
ASINEX-ZINC00870947