MMsINC Database Search


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MMsINC code: MMs01779983

Type: Neutral
Formula: C₁₇H₁₈BrN₂O₃+

SMILES:

Brc1cc(ccc1)C(=O)C[n+]1ccc(cc1)C(=O)NCCCO

InChI:

InChI=1/C17H17BrN2O3/c18-15-4-1-3-14(11-15)16(22)12-20-8-5-13(6-9-20)17(23)19-7-2-10-21/h1,3-6,8-9,11,21H,2,7,10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9075 kcal/mol

Physical Properties
Molecular Weight: 378.246 g/mol	logS: -3.33136	SlogP: 1.9981	Reactive groups: 0

Topological Properties
Globularity: 0.0380709	Sterimol/B1: 2.14079	Sterimol/B2: 2.39637	Sterimol/B3: 5.60545
Sterimol/B4: 5.66408	Sterimol/L: 20.4497

Surface and Volume Properties
Accessible surface: 619.154	Positive charged surface: 362.194	Negative charged surface: 256.96	Volume: 321.5
Hydrophobic surface: 466.766	Hydrophilic surface: 152.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.