MMsINC Database Search


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MMsINC code: MMs02165759

Type: Neutral
Formula: C₁₂H₁₇BrN₂O₂

SMILES:

Brc1cc(C(=O)NCCCN(C)C)c(O)cc1

InChI:

InChI=1/C12H17BrN2O2/c1-15(2)7-3-6-14-12(17)10-8-9(13)4-5-11(10)16/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8467 kcal/mol

Physical Properties
Molecular Weight: 301.184 g/mol	logS: -2.35911	SlogP: 1.8362	Reactive groups: 0

Topological Properties
Globularity: 0.0277705	Sterimol/B1: 2.37482	Sterimol/B2: 3.77344	Sterimol/B3: 4.52876
Sterimol/B4: 5.40807	Sterimol/L: 15.7489

Surface and Volume Properties
Accessible surface: 514.677	Positive charged surface: 335.83	Negative charged surface: 178.847	Volume: 257
Hydrophobic surface: 429.969	Hydrophilic surface: 84.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02165760
MAYBRIDGE-ZINC04322919