MMsINC Database Search


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MMsINC code: MMs00190038

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)C1=Cc2c(OC1=O)cc(N(CC)CC)cc2

InChI:

InChI=1/C20H19BrN2O3/c1-3-23(4-2)14-10-9-13-11-15(20(25)26-18(13)12-14)19(24)22-17-8-6-5-7-16(17)21/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)=104.956 kcal/mol

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

Topological Properties
Globularity: 0.0226808	Sterimol/B1: 2.53566	Sterimol/B2: 2.8959	Sterimol/B3: 4.3399
Sterimol/B4: 6.43438	Sterimol/L: 18.9947

Surface and Volume Properties
Accessible surface: 630.562	Positive charged surface: 334.046	Negative charged surface: 296.516	Volume: 354.125
Hydrophobic surface: 493.047	Hydrophilic surface: 137.515

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.