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MMsINC code: MMs00710532

Type: Neutral
Formula: C₂₂H₁₈BrN₃O

SMILES:

Brc1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C22H18BrN3O/c1-14-5-6-16-9-12-18(22(27)21(16)25-14)20(15-7-10-17(23)11-8-15)26-19-4-2-3-13-24-19/h2-13,20,27H,1H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.571 kcal/mol

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

Topological Properties
Globularity: 0.164887	Sterimol/B1: 2.48669	Sterimol/B2: 4.86177	Sterimol/B3: 6.03288
Sterimol/B4: 7.70066	Sterimol/L: 16.5257

Surface and Volume Properties
Accessible surface: 638.577	Positive charged surface: 331.412	Negative charged surface: 301.598	Volume: 364.625
Hydrophobic surface: 566.926	Hydrophilic surface: 71.651

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.