MMsINC Database Search


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MMsINC code: MMs00530055

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\N=C\c1ccc(OCCC)cc1OCCC

InChI:

InChI=1/C20H23BrN2O3/c1-3-11-25-18-10-7-16(19(13-18)26-12-4-2)14-22-23-20(24)15-5-8-17(21)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.15 kcal/mol

Physical Properties
Molecular Weight: 419.319 g/mol	logS: -5.78726	SlogP: 4.7906	Reactive groups: 0

Topological Properties
Globularity: 0.00778782	Sterimol/B1: 2.37512	Sterimol/B2: 2.37597	Sterimol/B3: 3.60674
Sterimol/B4: 8.3621	Sterimol/L: 22.5844

Surface and Volume Properties
Accessible surface: 702.034	Positive charged surface: 419.919	Negative charged surface: 282.116	Volume: 375.875
Hydrophobic surface: 590.687	Hydrophilic surface: 111.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.