MMsINC Database Search


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MMsINC code: MMs00919776

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1onc(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H17BrN2O2/c17-12-8-6-11(7-9-12)15-10-14(19-21-15)16(20)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3795 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -5.28699	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0271177	Sterimol/B1: 2.45152	Sterimol/B2: 2.87987	Sterimol/B3: 3.56129
Sterimol/B4: 4.93944	Sterimol/L: 19.5424

Surface and Volume Properties
Accessible surface: 560.645	Positive charged surface: 297.003	Negative charged surface: 263.642	Volume: 293.625
Hydrophobic surface: 488.526	Hydrophilic surface: 72.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.