MMsINC Database Search


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MMsINC code: MMs01358310

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-13-12-15(20)5-10-18(13)25-11-3-4-19(24)22-17-8-6-16(7-9-17)21-14(2)23/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1399 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.61959	SlogP: 4.40452	Reactive groups: 0

Topological Properties
Globularity: 0.0162087	Sterimol/B1: 2.05512	Sterimol/B2: 3.10102	Sterimol/B3: 3.35267
Sterimol/B4: 6.71159	Sterimol/L: 23.0866

Surface and Volume Properties
Accessible surface: 658.815	Positive charged surface: 386.724	Negative charged surface: 272.092	Volume: 340.75
Hydrophobic surface: 564.737	Hydrophilic surface: 94.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.