MMsINC Database Search


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MMsINC code: MMs03689460

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)NC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7311 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -4.51711	SlogP: 2.838	Reactive groups: 0

Topological Properties
Globularity: 0.13969	Sterimol/B1: 4.02516	Sterimol/B2: 4.44123	Sterimol/B3: 5.40566
Sterimol/B4: 7.35762	Sterimol/L: 13.9958

Surface and Volume Properties
Accessible surface: 560.713	Positive charged surface: 300.693	Negative charged surface: 260.02	Volume: 293.25
Hydrophobic surface: 467.008	Hydrophilic surface: 93.705

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.