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MMsINC code: MMs03252823

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1)/C(=N/NC(=O)c1ccccc1O)/C

InChI:

InChI=1/C22H18ClN3O3/c1-14(25-26-22(29)19-7-2-3-8-20(19)27)16-5-4-6-18(13-16)24-21(28)15-9-11-17(23)12-10-15/h2-13,27H,1H3,(H,24,28)(H,26,29)/b25-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.047 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.18664	SlogP: 4.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0779561	Sterimol/B1: 2.32789	Sterimol/B2: 4.0385	Sterimol/B3: 4.86174
Sterimol/B4: 8.75254	Sterimol/L: 20.6681

Surface and Volume Properties
Accessible surface: 677.296	Positive charged surface: 340.144	Negative charged surface: 337.152	Volume: 373.75
Hydrophobic surface: 541.969	Hydrophilic surface: 135.327

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: no related molecules available.