MMsINC Database Search


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MMsINC code: MMs01863204

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1C1CC(=O)c2c(nc(nc2)N2CCc3c2cccc3)C1

InChI:

InChI=1/C22H18ClN3O/c23-18-7-3-2-6-16(18)15-11-19-17(21(27)12-15)13-24-22(25-19)26-10-9-14-5-1-4-8-20(14)26/h1-8,13,15H,9-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8233 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.78646	SlogP: 4.73684	Reactive groups: 0

Topological Properties
Globularity: 0.049298	Sterimol/B1: 2.49147	Sterimol/B2: 3.72456	Sterimol/B3: 4.92396
Sterimol/B4: 9.01148	Sterimol/L: 16.3149

Surface and Volume Properties
Accessible surface: 616.274	Positive charged surface: 357.006	Negative charged surface: 259.268	Volume: 348.75
Hydrophobic surface: 547.07	Hydrophilic surface: 69.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.