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MMsINC code: MMs02228625

Type: Neutral
Formula: C₁₅H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)C(CN1CCCCC1)=C

InChI:

InChI=1/C15H18BrNO/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(16)8-6-13/h5-8H,1-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1798 kcal/mol

Physical Properties
Molecular Weight: 308.219 g/mol	logS: -3.93804	SlogP: 3.6739	Reactive groups: 1

Topological Properties
Globularity: 0.166418	Sterimol/B1: 2.26892	Sterimol/B2: 2.57282	Sterimol/B3: 5.75162
Sterimol/B4: 6.627	Sterimol/L: 14.5546

Surface and Volume Properties
Accessible surface: 505.895	Positive charged surface: 280.566	Negative charged surface: 225.329	Volume: 271.375
Hydrophobic surface: 447.156	Hydrophilic surface: 58.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02228626
NCID-ZINC01567595