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MMsINC code: MMs00750557

Type: Neutral
Formula: C₁₄H₂₀BrNO

SMILES:

Brc1cc(C)c(OCCCCNCC=C)cc1

InChI:

InChI=1/C14H20BrNO/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2/h3,6-7,11,16H,1,4-5,8-10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3256 kcal/mol

Physical Properties
Molecular Weight: 298.224 g/mol	logS: -3.35283	SlogP: 3.69212	Reactive groups: 0

Topological Properties
Globularity: 0.0197068	Sterimol/B1: 1.969	Sterimol/B2: 2.59244	Sterimol/B3: 2.92566
Sterimol/B4: 6.8299	Sterimol/L: 19.3422

Surface and Volume Properties
Accessible surface: 561.709	Positive charged surface: 334.27	Negative charged surface: 227.439	Volume: 276.875
Hydrophobic surface: 481.82	Hydrophilic surface: 79.889

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

MMs00750558
CHEMBRIDGE-ZINC03002184