MMsINC Database Search


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MMsINC code: MMs00519695

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(C)c(OCc2onc(n2)-c2ccc(-n3cccc3)cc2)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-14-12-16(21)6-9-18(14)25-13-19-22-20(23-26-19)15-4-7-17(8-5-15)24-10-2-3-11-24/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -6.05786	SlogP: 5.33452	Reactive groups: 0

Topological Properties
Globularity: 0.0473021	Sterimol/B1: 2.25549	Sterimol/B2: 2.41742	Sterimol/B3: 5.6951
Sterimol/B4: 5.7341	Sterimol/L: 21.8391

Surface and Volume Properties
Accessible surface: 639.388	Positive charged surface: 294.381	Negative charged surface: 345.007	Volume: 335.875
Hydrophobic surface: 542.507	Hydrophilic surface: 96.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.