MMsINC Database Search


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MMsINC code: MMs02875921

Type: Neutral
Formula: C₁₈H₁₈BrNO₂

SMILES:

Brc1ccc(NCc2cc(OCC)c(OCC#C)cc2)cc1

InChI:

InChI=1/C18H18BrNO2/c1-3-11-22-17-10-5-14(12-18(17)21-4-2)13-20-16-8-6-15(19)7-9-16/h1,5-10,12,20H,4,11,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0818 kcal/mol

Physical Properties
Molecular Weight: 360.251 g/mol	logS: -5.38625	SlogP: 4.73831	Reactive groups: 0

Topological Properties
Globularity: 0.0611904	Sterimol/B1: 2.44112	Sterimol/B2: 3.48357	Sterimol/B3: 3.75498
Sterimol/B4: 8.36155	Sterimol/L: 20.1174

Surface and Volume Properties
Accessible surface: 632.251	Positive charged surface: 320.817	Negative charged surface: 311.434	Volume: 322.875
Hydrophobic surface: 547.191	Hydrophilic surface: 85.06

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: no related molecules available.