MMsINC Database Search


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MMsINC code: MMs01504692

Type: Ionized
Formula: C₁₈H₂₀BrClN₃O+

SMILES:

Brc1ccccc1C(=O)Nc1cc(Cl)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-7-6-13(20)12-16(17)21-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.221 kcal/mol

Physical Properties
Molecular Weight: 409.735 g/mol	logS: -5.1293	SlogP: 2.6895	Reactive groups: 0

Topological Properties
Globularity: 0.134977	Sterimol/B1: 2.08131	Sterimol/B2: 3.4436	Sterimol/B3: 4.83969
Sterimol/B4: 12.1665	Sterimol/L: 13.3045

Surface and Volume Properties
Accessible surface: 585.211	Positive charged surface: 335.425	Negative charged surface: 249.786	Volume: 350.625
Hydrophobic surface: 501.733	Hydrophilic surface: 83.478

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:

MMs01504691
ENAMINE-ZINC03552989