MMsINC Database Search


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MMsINC code: MMs01761683

Type: Tautomer
Formula: C₂₃H₁₆Cl₂N₂O₃

SMILES:

Clc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C23H16Cl2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,19-20H,13H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2572 kcal/mol

Physical Properties
Molecular Weight: 439.298 g/mol	logS: -5.73928	SlogP: 4.902	Reactive groups: 0

Topological Properties
Globularity: 0.200888	Sterimol/B1: 3.70056	Sterimol/B2: 4.06596	Sterimol/B3: 5.72006
Sterimol/B4: 7.10709	Sterimol/L: 16.5229

Surface and Volume Properties
Accessible surface: 628.12	Positive charged surface: 295.876	Negative charged surface: 332.244	Volume: 381.5
Hydrophobic surface: 513.466	Hydrophilic surface: 114.654

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

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:

MMs01761680
IBS-ZINC01151877