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MMsINC code: MMs02919745

Type: Neutral
Formula: C₂₃H₁₈BrN₃O

SMILES:

Brc1cc2c(nc(cc2C(=O)Nc2cccnc2)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H18BrN3O/c1-14-5-6-16(10-15(14)2)22-12-20(19-11-17(24)7-8-21(19)27-22)23(28)26-18-4-3-9-25-13-18/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.599 kcal/mol

Physical Properties
Molecular Weight: 432.321 g/mol	logS: -7.11868	SlogP: 5.92844	Reactive groups: 0

Topological Properties
Globularity: 0.0112139	Sterimol/B1: 2.55598	Sterimol/B2: 2.90439	Sterimol/B3: 2.91668
Sterimol/B4: 10.2933	Sterimol/L: 17.1799

Surface and Volume Properties
Accessible surface: 665.801	Positive charged surface: 343.902	Negative charged surface: 311.857	Volume: 375.25
Hydrophobic surface: 603.852	Hydrophilic surface: 61.949

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.