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MMsINC code: MMs00712026

Type: Neutral
Formula: C₂₂H₁₈BrN₃O

SMILES:

Brc1cc(ccc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C22H18BrN3O/c1-14-8-9-15-10-11-18(22(27)21(15)25-14)20(16-5-4-6-17(23)13-16)26-19-7-2-3-12-24-19/h2-13,20,27H,1H3,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.35 kcal/mol

Physical Properties
Molecular Weight: 420.31 g/mol	logS: -5.40063	SlogP: 5.70332	Reactive groups: 0

Topological Properties
Globularity: 0.1754	Sterimol/B1: 2.50115	Sterimol/B2: 4.70975	Sterimol/B3: 6.4115
Sterimol/B4: 7.19967	Sterimol/L: 16.4915

Surface and Volume Properties
Accessible surface: 642.88	Positive charged surface: 338.021	Negative charged surface: 299.828	Volume: 366.375
Hydrophobic surface: 564.659	Hydrophilic surface: 78.221

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.