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MMsINC code: MMs00211756

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H18ClN3O3/c22-17-5-9-19(10-6-17)28-14-20(26)25-18-7-3-16(4-8-18)21(27)24-13-15-2-1-11-23-12-15/h1-12H,13-14H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.743 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -4.82187	SlogP: 3.9489	Reactive groups: 0

Topological Properties
Globularity: 0.021478	Sterimol/B1: 2.46328	Sterimol/B2: 2.87373	Sterimol/B3: 4.97493
Sterimol/B4: 5.73379	Sterimol/L: 23.7265

Surface and Volume Properties
Accessible surface: 685.462	Positive charged surface: 388.466	Negative charged surface: 296.996	Volume: 363.75
Hydrophobic surface: 568.419	Hydrophilic surface: 117.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.