MMsINC Database Search


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MMsINC code: MMs00199367

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C21H15BrN2O2/c1-13-8-9-19-18(10-13)24-21(26-19)15-5-3-7-17(12-15)23-20(25)14-4-2-6-16(22)11-14/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4787 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -8.23485	SlogP: 5.81802	Reactive groups: 0

Topological Properties
Globularity: 0.0127921	Sterimol/B1: 2.9219	Sterimol/B2: 3.72932	Sterimol/B3: 4.09892
Sterimol/B4: 7.41803	Sterimol/L: 19.7297

Surface and Volume Properties
Accessible surface: 644.463	Positive charged surface: 310.435	Negative charged surface: 334.029	Volume: 344.25
Hydrophobic surface: 568.69	Hydrophilic surface: 75.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.