MMsINC Database Search


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MMsINC code: MMs00910475

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H22ClNO2/c1-15(2)16-5-9-19(10-6-16)24-20(12-14-22(25)26)11-13-21(24)17-3-7-18(23)8-4-17/h3-11,13,15H,12,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9604 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -6.24551	SlogP: 5.93827	Reactive groups: 0

Topological Properties
Globularity: 0.112117	Sterimol/B1: 3.1933	Sterimol/B2: 3.68904	Sterimol/B3: 4.21868
Sterimol/B4: 10.7326	Sterimol/L: 14.1835

Surface and Volume Properties
Accessible surface: 628.83	Positive charged surface: 348.684	Negative charged surface: 280.146	Volume: 356.375
Hydrophobic surface: 483.621	Hydrophilic surface: 145.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00910476
CHEMDIV-ZINC03296196