MMsINC Database Search


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MMsINC code: MMs01222045

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C16H14BrNO/c17-14-7-5-12(6-8-14)11-16(19)18-10-9-13-3-1-2-4-15(13)18/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8406 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.58461	SlogP: 3.58084	Reactive groups: 0

Topological Properties
Globularity: 0.0765023	Sterimol/B1: 2.98456	Sterimol/B2: 3.61583	Sterimol/B3: 3.62039
Sterimol/B4: 6.24123	Sterimol/L: 16.039

Surface and Volume Properties
Accessible surface: 506.671	Positive charged surface: 255.841	Negative charged surface: 250.831	Volume: 268.875
Hydrophobic surface: 476.928	Hydrophilic surface: 29.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.