MMsINC Database Search


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MMsINC code: MMs01360734

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C20H19BrN2O3/c1-12(2)11-17(18(24)22-16-10-6-5-9-15(16)21)23-19(25)13-7-3-4-8-14(13)20(23)26/h3-10,12,17H,11H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3466 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -6.58097	SlogP: 4.0985	Reactive groups: 0

Topological Properties
Globularity: 0.132879	Sterimol/B1: 2.26059	Sterimol/B2: 3.43888	Sterimol/B3: 4.88428
Sterimol/B4: 8.50867	Sterimol/L: 15.7951

Surface and Volume Properties
Accessible surface: 624.352	Positive charged surface: 303.468	Negative charged surface: 320.884	Volume: 351.125
Hydrophobic surface: 516.048	Hydrophilic surface: 108.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.