MMsINC Database Search


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MMsINC code: MMs00723001

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1ccccc1OCc1cc(ccc1)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C19H21BrN2O2/c1-21-9-11-22(12-10-21)19(23)16-6-4-5-15(13-16)14-24-18-8-3-2-7-17(18)20/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.663 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -4.38042	SlogP: 3.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0905615	Sterimol/B1: 2.273	Sterimol/B2: 2.58797	Sterimol/B3: 5.57632
Sterimol/B4: 8.42989	Sterimol/L: 16.4194

Surface and Volume Properties
Accessible surface: 621.84	Positive charged surface: 386.102	Negative charged surface: 235.739	Volume: 341
Hydrophobic surface: 581.959	Hydrophilic surface: 39.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00723002
CHEMBRIDGE-ZINC02836696