MMsINC Database Search


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MMsINC code: MMs03621974

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)N1CCOCC1

InChI:

InChI=1/C19H19BrN2O3/c20-15-7-5-14(6-8-15)13-18(23)21-17-4-2-1-3-16(17)19(24)22-9-11-25-12-10-22/h1-8H,9-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.977 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -4.83835	SlogP: 3.10267	Reactive groups: 0

Topological Properties
Globularity: 0.074799	Sterimol/B1: 2.5245	Sterimol/B2: 3.03464	Sterimol/B3: 4.27046
Sterimol/B4: 8.46429	Sterimol/L: 17.7569

Surface and Volume Properties
Accessible surface: 623.225	Positive charged surface: 366.156	Negative charged surface: 257.07	Volume: 341.75
Hydrophobic surface: 556.517	Hydrophilic surface: 66.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.