MMsINC Database Search


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MMsINC code: MMs00201675

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)=94.2269 kcal/mol

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

Topological Properties
Globularity: 0.176152	Sterimol/B1: 2.55526	Sterimol/B2: 4.03245	Sterimol/B3: 4.10352
Sterimol/B4: 9.80862	Sterimol/L: 16.5877

Surface and Volume Properties
Accessible surface: 636.4	Positive charged surface: 345.062	Negative charged surface: 291.337	Volume: 372.625
Hydrophobic surface: 525.779	Hydrophilic surface: 110.621

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