MMsINC Database Search


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MMsINC code: MMs00668770

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C22H15ClN2O2/c23-15-10-11-21(26)20(12-15)25-22(27)17-13-19(14-6-2-1-3-7-14)24-18-9-5-4-8-16(17)18/h1-13,26H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.319 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -6.71093	SlogP: 5.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0206239	Sterimol/B1: 2.71762	Sterimol/B2: 3.34865	Sterimol/B3: 3.53834
Sterimol/B4: 10.4466	Sterimol/L: 16.6352

Surface and Volume Properties
Accessible surface: 622.214	Positive charged surface: 293.479	Negative charged surface: 317.664	Volume: 343.375
Hydrophobic surface: 533.127	Hydrophilic surface: 89.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.