MMsINC Database Search


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MMsINC code: MMs01522520

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)CN1C(=O)C2(NC1=O)CCOc1c2cccc1

InChI:

InChI=1/C18H15BrN2O3/c19-13-7-5-12(6-8-13)11-21-16(22)18(20-17(21)23)9-10-24-15-4-2-1-3-14(15)18/h1-8H,9-11H2,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7586 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.06167	SlogP: 3.7568	Reactive groups: 0

Topological Properties
Globularity: 0.114542	Sterimol/B1: 2.55516	Sterimol/B2: 3.73999	Sterimol/B3: 4.65165
Sterimol/B4: 7.19531	Sterimol/L: 16.5714

Surface and Volume Properties
Accessible surface: 557.404	Positive charged surface: 280.772	Negative charged surface: 276.632	Volume: 315.375
Hydrophobic surface: 465.51	Hydrophilic surface: 91.894

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.