MMsINC Database Search


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MMsINC code: MMs00393033

Type: Ionized
Formula: C₁₇H₁₉BrN₃O₃+

SMILES:

Brc1ccccc1NC(=O)C[NH+]1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C17H18BrN3O3/c18-13-4-1-2-5-14(13)19-16(22)12-20-7-9-21(10-8-20)17(23)15-6-3-11-24-15/h1-6,11H,7-10,12H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3613 kcal/mol

Physical Properties
Molecular Weight: 393.261 g/mol	logS: -4.28575	SlogP: 1.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0487972	Sterimol/B1: 2.42742	Sterimol/B2: 3.02804	Sterimol/B3: 4.52122
Sterimol/B4: 6.22953	Sterimol/L: 19.8374

Surface and Volume Properties
Accessible surface: 611.647	Positive charged surface: 342.226	Negative charged surface: 269.421	Volume: 333.375
Hydrophobic surface: 523.76	Hydrophilic surface: 87.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00393032
ASINEX-ZINC04882250