MMsINC Database Search


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MMsINC code: MMs00927751

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1cccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)c1C

InChI:

InChI=1/C22H18ClN3/c1-14-10-12-16(13-11-14)21-25-20-8-4-3-6-17(20)22(26-21)24-19-9-5-7-18(23)15(19)2/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7258 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -8.12034	SlogP: 6.31064	Reactive groups: 0

Topological Properties
Globularity: 0.0249933	Sterimol/B1: 2.78865	Sterimol/B2: 3.28911	Sterimol/B3: 5.85089
Sterimol/B4: 8.54248	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 608.562	Positive charged surface: 302.573	Negative charged surface: 295.369	Volume: 346.875
Hydrophobic surface: 573.22	Hydrophilic surface: 35.342

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

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Ions/Tautomers related molecules: no related molecules available.