MMsINC Database Search


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MMsINC code: MMs00433955

Type: Ionized
Formula: C₁₉H₂₃BrN₃O+

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C19H22BrN3O/c1-2-22-10-12-23(13-11-22)18-8-6-17(7-9-18)21-19(24)15-4-3-5-16(20)14-15/h3-9,14H,2,10-13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.17 kcal/mol

Physical Properties
Molecular Weight: 389.317 g/mol	logS: -4.72222	SlogP: 2.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0299787	Sterimol/B1: 3.40203	Sterimol/B2: 3.97699	Sterimol/B3: 4.40878
Sterimol/B4: 4.73045	Sterimol/L: 20.6387

Surface and Volume Properties
Accessible surface: 638.236	Positive charged surface: 386.104	Negative charged surface: 252.132	Volume: 351.875
Hydrophobic surface: 542.905	Hydrophilic surface: 95.331

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

MMs00433954
ASINEX-ZINC05006152