MMsINC Database Search


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MMsINC code: MMs00711499

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(nc1)NC(c1ccc2c(nccc2)c1O)c1ccccc1

InChI:

InChI=1/C21H16BrN3O/c22-16-9-11-18(24-13-16)25-19(14-5-2-1-3-6-14)17-10-8-15-7-4-12-23-20(15)21(17)26/h1-13,19,26H,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.866 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -5.08724	SlogP: 5.3949	Reactive groups: 0

Topological Properties
Globularity: 0.175552	Sterimol/B1: 2.50425	Sterimol/B2: 3.50813	Sterimol/B3: 4.90318
Sterimol/B4: 8.59706	Sterimol/L: 17.5124

Surface and Volume Properties
Accessible surface: 614.965	Positive charged surface: 326.151	Negative charged surface: 283.719	Volume: 347.625
Hydrophobic surface: 533.614	Hydrophilic surface: 81.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.