MMsINC Database Search


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MMsINC code: MMs00606143

Type: Neutral
Formula: C₁₆H₂₂BrNO

SMILES:

Brc1cc(C(=O)N2CCCCCC2)c(C)c(C)c1C

InChI:

InChI=1/C16H22BrNO/c1-11-12(2)14(10-15(17)13(11)3)16(19)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5432 kcal/mol

Physical Properties
Molecular Weight: 324.262 g/mol	logS: -4.57964	SlogP: 4.39056	Reactive groups: 0

Topological Properties
Globularity: 0.128222	Sterimol/B1: 2.86163	Sterimol/B2: 3.50273	Sterimol/B3: 4.53037
Sterimol/B4: 7.21205	Sterimol/L: 13.0762

Surface and Volume Properties
Accessible surface: 502.725	Positive charged surface: 296.35	Negative charged surface: 206.375	Volume: 291.125
Hydrophobic surface: 481.374	Hydrophilic surface: 21.351

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.