MMsINC Database Search


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MMsINC code: MMs02592307

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)CNc2cc(ccc2)C(OCCC)=O)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-3-9-25-19(24)14-5-4-6-16(11-14)21-12-18(23)22-17-8-7-15(20)10-13(17)2/h4-8,10-11,21H,3,9,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4204 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.98324	SlogP: 4.26582	Reactive groups: 0

Topological Properties
Globularity: 0.00959478	Sterimol/B1: 2.6538	Sterimol/B2: 2.91495	Sterimol/B3: 4.00073
Sterimol/B4: 5.95996	Sterimol/L: 22.6542

Surface and Volume Properties
Accessible surface: 666.415	Positive charged surface: 385.551	Negative charged surface: 280.864	Volume: 341.5
Hydrophobic surface: 550.785	Hydrophilic surface: 115.63

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.