MMsINC Database Search


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MMsINC code: MMs00190034

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1cc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)ccc1

InChI:

InChI=1/C20H19BrN2O3/c1-3-23(4-2)16-9-8-13-10-17(20(25)26-18(13)12-16)19(24)22-15-7-5-6-14(21)11-15/h5-12H,3-4H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.012 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -6.44924	SlogP: 4.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0256483	Sterimol/B1: 2.09715	Sterimol/B2: 3.08379	Sterimol/B3: 4.95318
Sterimol/B4: 6.25099	Sterimol/L: 18.982

Surface and Volume Properties
Accessible surface: 640.353	Positive charged surface: 333.783	Negative charged surface: 306.57	Volume: 356.375
Hydrophobic surface: 493.537	Hydrophilic surface: 146.816

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.