MMsINC Database Search


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MMsINC code: MMs00806856

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccccc2OCC(=O)NC(C)(C)C)ccc1C

InChI:

InChI=1/C20H23ClN2O3/c1-13-9-10-14(11-16(13)21)22-19(25)15-7-5-6-8-17(15)26-12-18(24)23-20(2,3)4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.515 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -5.45421	SlogP: 4.19422	Reactive groups: 0

Topological Properties
Globularity: 0.0376572	Sterimol/B1: 2.11559	Sterimol/B2: 3.56936	Sterimol/B3: 3.79401
Sterimol/B4: 10.9369	Sterimol/L: 17.0084

Surface and Volume Properties
Accessible surface: 664.38	Positive charged surface: 392.986	Negative charged surface: 271.393	Volume: 357.625
Hydrophobic surface: 549.529	Hydrophilic surface: 114.851

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.