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MMsINC code: MMs00516813

Type: Neutral
Formula: C₂₁H₁₉BrN₂O₂

SMILES:

Brc1cc(C(CC(=O)NCc2cccnc2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C21H19BrN2O2/c22-17-8-9-20(25)19(11-17)18(16-6-2-1-3-7-16)12-21(26)24-14-15-5-4-10-23-13-15/h1-11,13,18,25H,12,14H2,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9611 kcal/mol

Physical Properties
Molecular Weight: 411.299 g/mol	logS: -4.35506	SlogP: 4.6545	Reactive groups: 0

Topological Properties
Globularity: 0.138889	Sterimol/B1: 2.51216	Sterimol/B2: 4.70301	Sterimol/B3: 5.16797
Sterimol/B4: 8.4838	Sterimol/L: 16.4826

Surface and Volume Properties
Accessible surface: 648.967	Positive charged surface: 365.994	Negative charged surface: 282.973	Volume: 361
Hydrophobic surface: 555.763	Hydrophilic surface: 93.204

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.