MMsINC Database Search


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MMsINC code: MMs03148299

Type: Neutral
Formula: C₂₂H₂₄ClNO₂

SMILES:

Clc1ccccc1COc1ccc2c(cccc2)c1CNC(CO)(C)C

InChI:

InChI=1/C22H24ClNO2/c1-22(2,15-25)24-13-19-18-9-5-3-7-16(18)11-12-21(19)26-14-17-8-4-6-10-20(17)23/h3-12,24-25H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.982 kcal/mol

Physical Properties
Molecular Weight: 369.892 g/mol	logS: -6.00771	SlogP: 5.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0658136	Sterimol/B1: 2.40017	Sterimol/B2: 3.60722	Sterimol/B3: 4.32217
Sterimol/B4: 9.37312	Sterimol/L: 15.918

Surface and Volume Properties
Accessible surface: 619.745	Positive charged surface: 342.315	Negative charged surface: 266.45	Volume: 366.125
Hydrophobic surface: 530.716	Hydrophilic surface: 89.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03148300
PUBCHEM-ZINC04657409