MMsINC Database Search


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MMsINC code: MMs00700829

Type: Neutral
Formula: C₂₃H₁₈BrN₃O

SMILES:

Brc1ccc(cc1)-c1nc(cc(n1)Nc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C23H18BrN3O/c1-28-20-13-11-19(12-14-20)25-22-15-21(16-5-3-2-4-6-16)26-23(27-22)17-7-9-18(24)10-8-17/h2-15H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8792 kcal/mol

Physical Properties
Molecular Weight: 432.321 g/mol	logS: -8.44093	SlogP: 6.3253	Reactive groups: 0

Topological Properties
Globularity: 0.0215688	Sterimol/B1: 2.51988	Sterimol/B2: 3.75709	Sterimol/B3: 4.88525
Sterimol/B4: 9.1735	Sterimol/L: 18.3422

Surface and Volume Properties
Accessible surface: 667.4	Positive charged surface: 334.968	Negative charged surface: 321.069	Volume: 379.375
Hydrophobic surface: 609.125	Hydrophilic surface: 58.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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.