MMsINC Database Search


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MMsINC code: MMs00720143

Type: Neutral
Formula: C₁₅H₂₂BrNO

SMILES:

Brc1cc(OCCCN2CC(CCC2)C)ccc1

InChI:

InChI=1/C15H22BrNO/c1-13-5-3-8-17(12-13)9-4-10-18-15-7-2-6-14(16)11-15/h2,6-7,11,13H,3-5,8-10,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1105 kcal/mol

Physical Properties
Molecular Weight: 312.251 g/mol	logS: -3.58123	SlogP: 3.9499	Reactive groups: 0

Topological Properties
Globularity: 0.0315197	Sterimol/B1: 2.61525	Sterimol/B2: 3.65099	Sterimol/B3: 3.76403
Sterimol/B4: 5.54007	Sterimol/L: 17.1683

Surface and Volume Properties
Accessible surface: 552.861	Positive charged surface: 350.303	Negative charged surface: 202.558	Volume: 284.5
Hydrophobic surface: 524.943	Hydrophilic surface: 27.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00720144
CHEMBRIDGE-ZINC02823716