MMsINC Database Search


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MMsINC code: MMs00516550

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C20H17ClN2O3/c1-25-19-11-14(20(24)23-16-6-4-10-22-12-16)8-9-18(19)26-13-15-5-2-3-7-17(15)21/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.994 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -4.69968	SlogP: 4.8413	Reactive groups: 0

Topological Properties
Globularity: 0.00799508	Sterimol/B1: 2.34598	Sterimol/B2: 2.48736	Sterimol/B3: 2.86852
Sterimol/B4: 9.3982	Sterimol/L: 20.3876

Surface and Volume Properties
Accessible surface: 632.557	Positive charged surface: 383.728	Negative charged surface: 248.828	Volume: 339.375
Hydrophobic surface: 569.868	Hydrophilic surface: 62.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.