MMsINC Database Search


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MMsINC code: MMs00238736

Type: Neutral
Formula: C₂₁H₂₂BrNO₃

SMILES:

Brc1ccccc1C(=O)N1CCC(CC1)C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22BrNO3/c1-2-26-17-9-7-15(8-10-17)20(24)16-11-13-23(14-12-16)21(25)18-5-3-4-6-19(18)22/h3-10,16H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3187 kcal/mol

Physical Properties
Molecular Weight: 416.315 g/mol	logS: -5.30111	SlogP: 4.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0623605	Sterimol/B1: 3.24903	Sterimol/B2: 3.84944	Sterimol/B3: 4.03077
Sterimol/B4: 6.77163	Sterimol/L: 18.2431

Surface and Volume Properties
Accessible surface: 640.473	Positive charged surface: 365.157	Negative charged surface: 275.315	Volume: 363.5
Hydrophobic surface: 560.979	Hydrophilic surface: 79.494

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.