MMsINC Database Search


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MMsINC code: MMs02301005

Type: Neutral
Formula: C₁₅H₂₁BrNO+

SMILES:

Brc1ccc(cc1)C(=O)C[N+]1(CCCCC1)CC

InChI:

InChI=1/C15H21BrNO/c1-2-17(10-4-3-5-11-17)12-15(18)13-6-8-14(16)9-7-13/h6-9H,2-5,10-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.437 kcal/mol

Physical Properties
Molecular Weight: 311.243 g/mol	logS: -3.62905	SlogP: 3.6524	Reactive groups: 0

Topological Properties
Globularity: 0.104207	Sterimol/B1: 2.33557	Sterimol/B2: 3.26417	Sterimol/B3: 4.19754
Sterimol/B4: 6.58666	Sterimol/L: 15.2316

Surface and Volume Properties
Accessible surface: 498.395	Positive charged surface: 290.72	Negative charged surface: 207.675	Volume: 276
Hydrophobic surface: 450.53	Hydrophilic surface: 47.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.