MMsINC Database Search


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MMsINC code: MMs03456205

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C16H17BrN2O2/c1-3-9-21-13-6-4-5-12(10-13)16(20)19-15-8-7-14(17)11(2)18-15/h4-8,10H,3,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3583 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.39113	SlogP: 4.19362	Reactive groups: 0

Topological Properties
Globularity: 0.00767607	Sterimol/B1: 2.41145	Sterimol/B2: 2.42383	Sterimol/B3: 3.73538
Sterimol/B4: 5.798	Sterimol/L: 19.5658

Surface and Volume Properties
Accessible surface: 582.851	Positive charged surface: 322.916	Negative charged surface: 259.935	Volume: 297.875
Hydrophobic surface: 501.397	Hydrophilic surface: 81.454

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.