MMsINC Database Search


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MMsINC code: MMs00846820

Type: Neutral
Formula: C₁₅H₁₆BrNO

SMILES:

Brc1cc(CNc2ccc(cc2)CC)c(O)cc1

InChI:

InChI=1/C15H16BrNO/c1-2-11-3-6-14(7-4-11)17-10-12-9-13(16)5-8-15(12)18/h3-9,17-18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2932 kcal/mol

Physical Properties
Molecular Weight: 306.203 g/mol	logS: -4.66682	SlogP: 4.59557	Reactive groups: 0

Topological Properties
Globularity: 0.067991	Sterimol/B1: 3.6472	Sterimol/B2: 3.72604	Sterimol/B3: 4.28268
Sterimol/B4: 4.91327	Sterimol/L: 16.2851

Surface and Volume Properties
Accessible surface: 524.584	Positive charged surface: 276.439	Negative charged surface: 248.145	Volume: 268
Hydrophobic surface: 441.356	Hydrophilic surface: 83.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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.