MMsINC Database Search


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MMsINC code: MMs03200349

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.684 kcal/mol

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

Topological Properties
Globularity: 0.180312	Sterimol/B1: 2.73853	Sterimol/B2: 3.47189	Sterimol/B3: 5.5726
Sterimol/B4: 9.14833	Sterimol/L: 16.0245

Surface and Volume Properties
Accessible surface: 608.435	Positive charged surface: 326.757	Negative charged surface: 276.399	Volume: 346.625
Hydrophobic surface: 527.535	Hydrophilic surface: 80.9

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.