MMsINC Database Search


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MMsINC code: MMs00598461

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H15BrN2O2/c1-11-3-2-4-14(9-11)19-15(20)10-18-16(21)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4869 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -5.09175	SlogP: 3.12602	Reactive groups: 0

Topological Properties
Globularity: 0.0179423	Sterimol/B1: 2.26359	Sterimol/B2: 3.72196	Sterimol/B3: 3.76531
Sterimol/B4: 4.74188	Sterimol/L: 18.9117

Surface and Volume Properties
Accessible surface: 571.052	Positive charged surface: 280.971	Negative charged surface: 290.081	Volume: 292.375
Hydrophobic surface: 479.522	Hydrophilic surface: 91.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.