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MMsINC code: MMs03875797

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1cc(CNCC=C)c(OCc2ccccc2)cc1

InChI:

InChI=1/C17H18BrNO/c1-2-10-19-12-15-11-16(18)8-9-17(15)20-13-14-6-4-3-5-7-14/h2-9,11,19H,1,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0089 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -4.53028	SlogP: 4.8365	Reactive groups: 0

Topological Properties
Globularity: 0.119893	Sterimol/B1: 2.2069	Sterimol/B2: 2.95653	Sterimol/B3: 4.18539
Sterimol/B4: 10.9041	Sterimol/L: 13.7171

Surface and Volume Properties
Accessible surface: 583.395	Positive charged surface: 308.393	Negative charged surface: 275.002	Volume: 300.375
Hydrophobic surface: 500.88	Hydrophilic surface: 82.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03875798
PUBCHEM-ZINC06855856