MMsINC Database Search


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MMsINC code: MMs00097264

Type: Neutral
Formula: C₁₄H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C14H18BrNO/c1-10-4-3-5-11(2)16(10)14(17)12-6-8-13(15)9-7-12/h6-11H,3-5H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.72 kcal/mol

Physical Properties
Molecular Weight: 296.208 g/mol	logS: -3.92398	SlogP: 3.8522	Reactive groups: 0

Topological Properties
Globularity: 0.15751	Sterimol/B1: 2.1107	Sterimol/B2: 3.52054	Sterimol/B3: 3.75835
Sterimol/B4: 6.70061	Sterimol/L: 13.8399

Surface and Volume Properties
Accessible surface: 464.796	Positive charged surface: 264.079	Negative charged surface: 200.717	Volume: 253
Hydrophobic surface: 419.846	Hydrophilic surface: 44.95

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

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.