MMsINC Database Search


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MMsINC code: MMs00208800

Type: Neutral
Formula: C₂₂H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(ccc1OC)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C22H17BrN2O3/c1-13-3-9-20-17(11-13)25-22(28-20)15-6-10-19(27-2)18(12-15)24-21(26)14-4-7-16(23)8-5-14/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.387 kcal/mol

Physical Properties
Molecular Weight: 437.293 g/mol	logS: -8.28523	SlogP: 5.82662	Reactive groups: 0

Topological Properties
Globularity: 0.0110944	Sterimol/B1: 2.69194	Sterimol/B2: 2.69965	Sterimol/B3: 5.01453
Sterimol/B4: 7.52383	Sterimol/L: 20.2425

Surface and Volume Properties
Accessible surface: 691.51	Positive charged surface: 370.525	Negative charged surface: 320.985	Volume: 371.625
Hydrophobic surface: 610.865	Hydrophilic surface: 80.645

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.