MMsINC Database Search


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MMsINC code: MMs01590745

Type: Neutral
Formula: C₂₁H₂₀BrNO₃

SMILES:

Brc1ccccc1\C=C\C(=O)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C21H20BrNO3/c22-19-6-2-1-5-16(19)9-12-20(24)17-7-10-18(11-8-17)26-15-21(25)23-13-3-4-14-23/h1-2,5-12H,3-4,13-15H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.492 kcal/mol

Physical Properties
Molecular Weight: 414.299 g/mol	logS: -5.72324	SlogP: 4.3464	Reactive groups: 1

Topological Properties
Globularity: 0.00709084	Sterimol/B1: 2.42715	Sterimol/B2: 2.58807	Sterimol/B3: 3.08489
Sterimol/B4: 8.52703	Sterimol/L: 20.3684

Surface and Volume Properties
Accessible surface: 671.53	Positive charged surface: 353.459	Negative charged surface: 318.071	Volume: 363.25
Hydrophobic surface: 592.525	Hydrophilic surface: 79.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.