MMsINC Database Search


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MMsINC code: MMs02787924

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1

InChI:

InChI=1/C21H17ClN2O3/c22-16-6-12-19(13-7-16)27-14-20(25)23-17-8-10-18(11-9-17)24-21(26)15-4-2-1-3-5-15/h1-13H,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.662 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.13597	SlogP: 4.6098	Reactive groups: 0

Topological Properties
Globularity: 0.0215992	Sterimol/B1: 2.92175	Sterimol/B2: 3.35839	Sterimol/B3: 3.63213
Sterimol/B4: 4.78751	Sterimol/L: 23.8127

Surface and Volume Properties
Accessible surface: 665.185	Positive charged surface: 335.284	Negative charged surface: 329.901	Volume: 350.375
Hydrophobic surface: 573.645	Hydrophilic surface: 91.54

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.