MMsINC Database Search


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MMsINC code: MMs00754032

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₂

SMILES:

Brc1ccc(OCc2ccc(cc2)C(=O)Nc2nc(ccc2)C)cc1

InChI:

InChI=1/C20H17BrN2O2/c1-14-3-2-4-19(22-14)23-20(24)16-7-5-15(6-8-16)13-25-18-11-9-17(21)10-12-18/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3802 kcal/mol

Physical Properties
Molecular Weight: 397.272 g/mol	logS: -5.63005	SlogP: 5.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0291403	Sterimol/B1: 2.21033	Sterimol/B2: 3.49766	Sterimol/B3: 3.74546
Sterimol/B4: 6.25778	Sterimol/L: 21.9074

Surface and Volume Properties
Accessible surface: 648.009	Positive charged surface: 323.476	Negative charged surface: 324.533	Volume: 345.5
Hydrophobic surface: 587.122	Hydrophilic surface: 60.887

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.