MMsINC Database Search


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MMsINC code: MMs02999894

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1ccc(NC(=O)Nc2cc(C)c(NC(=O)c3ccccc3)cc2OC)cc1

InChI:

InChI=1/C22H20ClN3O3/c1-14-12-19(26-22(28)24-17-10-8-16(23)9-11-17)20(29-2)13-18(14)25-21(27)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,25,27)(H2,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.483 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -6.16718	SlogP: 5.55332	Reactive groups: 0

Topological Properties
Globularity: 0.0177491	Sterimol/B1: 2.25351	Sterimol/B2: 2.53713	Sterimol/B3: 3.76048
Sterimol/B4: 8.84176	Sterimol/L: 21.6301

Surface and Volume Properties
Accessible surface: 685.091	Positive charged surface: 394.974	Negative charged surface: 290.117	Volume: 379.125
Hydrophobic surface: 597.256	Hydrophilic surface: 87.835

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.