MMsINC Database Search


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MMsINC code: MMs02600484

Type: Neutral
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1cc/2c(OC(=C\C\2=N\CCc2ccccc2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H20ClNO2/c1-27-20-10-7-18(8-11-20)24-16-22(21-15-19(25)9-12-23(21)28-24)26-14-13-17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.852 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -7.2573	SlogP: 5.81387	Reactive groups: 0

Topological Properties
Globularity: 0.02344	Sterimol/B1: 2.50505	Sterimol/B2: 2.80068	Sterimol/B3: 3.15057
Sterimol/B4: 15.1018	Sterimol/L: 15.0466

Surface and Volume Properties
Accessible surface: 670.841	Positive charged surface: 378.987	Negative charged surface: 291.854	Volume: 378.375
Hydrophobic surface: 650.213	Hydrophilic surface: 20.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.