MMsINC Database Search


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MMsINC code: MMs00261100

Type: Neutral
Formula: C₂₂H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(cc(Oc2ccccc2)n1)-c1ccccc1

InChI:

InChI=1/C22H15BrN2O/c23-18-13-11-17(12-14-18)22-24-20(16-7-3-1-4-8-16)15-21(25-22)26-19-9-5-2-6-10-19/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4283 kcal/mol

Physical Properties
Molecular Weight: 403.279 g/mol	logS: -8.55294	SlogP: 6.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0406408	Sterimol/B1: 3.52511	Sterimol/B2: 3.64529	Sterimol/B3: 4.04164
Sterimol/B4: 9.26655	Sterimol/L: 16.4026

Surface and Volume Properties
Accessible surface: 628.542	Positive charged surface: 274.634	Negative charged surface: 342.837	Volume: 351
Hydrophobic surface: 602.037	Hydrophilic surface: 26.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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.