MMsINC Database Search


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MMsINC code: MMs02202852

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(OCCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8474 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.59296	SlogP: 4.2753	Reactive groups: 0

Topological Properties
Globularity: 0.00691199	Sterimol/B1: 2.39712	Sterimol/B2: 2.44465	Sterimol/B3: 3.35885
Sterimol/B4: 5.52507	Sterimol/L: 20.8868

Surface and Volume Properties
Accessible surface: 583.113	Positive charged surface: 328.18	Negative charged surface: 254.933	Volume: 300.875
Hydrophobic surface: 500.784	Hydrophilic surface: 82.329

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.