MMsINC Database Search


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MMsINC code: MMs00365852

Type: Ionized
Formula: C₁₈H₂₀BrN₂O₂+

SMILES:

Brc1ccc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C18H19BrN2O2/c19-16-5-7-17(8-6-16)20-18(22)15-3-1-14(2-4-15)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3407 kcal/mol

Physical Properties
Molecular Weight: 376.274 g/mol	logS: -4.5838	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0476233	Sterimol/B1: 2.15946	Sterimol/B2: 3.0766	Sterimol/B3: 4.3171
Sterimol/B4: 6.48656	Sterimol/L: 19.978

Surface and Volume Properties
Accessible surface: 604.596	Positive charged surface: 362.423	Negative charged surface: 242.173	Volume: 330.5
Hydrophobic surface: 532.062	Hydrophilic surface: 72.534

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:

MMs00365851
ASINEX-ZINC04724055