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MMsINC code: MMs02359109

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)N\N=C\c1cc(C)c(O)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-14-12-15(10-11-20(14)27)13-24-26-22(29)17-7-3-5-9-19(17)25-21(28)16-6-2-4-8-18(16)23/h2-13,27H,1H3,(H,25,28)(H,26,29)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.366 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.04095	SlogP: 4.37022	Reactive groups: 0

Topological Properties
Globularity: 0.0140911	Sterimol/B1: 3.20185	Sterimol/B2: 3.45199	Sterimol/B3: 6.51667
Sterimol/B4: 7.12197	Sterimol/L: 18.8396

Surface and Volume Properties
Accessible surface: 678.288	Positive charged surface: 366.427	Negative charged surface: 311.861	Volume: 371.875
Hydrophobic surface: 551.227	Hydrophilic surface: 127.061

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02359110
NCID-ZINC01739612