MMsINC Database Search


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MMsINC code: MMs00584074

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1cc(C)c(OCC(=O)N2CCc3c2cccc3)cc1

InChI:

InChI=1/C17H16BrNO2/c1-12-10-14(18)6-7-16(12)21-11-17(20)19-9-8-13-4-2-3-5-15(13)19/h2-7,10H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3039 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.76043	SlogP: 3.72559	Reactive groups: 0

Topological Properties
Globularity: 0.0131045	Sterimol/B1: 2.32931	Sterimol/B2: 2.3906	Sterimol/B3: 2.51287
Sterimol/B4: 7.09843	Sterimol/L: 15.6444

Surface and Volume Properties
Accessible surface: 548.82	Positive charged surface: 283.406	Negative charged surface: 265.413	Volume: 292.875
Hydrophobic surface: 510.923	Hydrophilic surface: 37.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.