MMsINC Database Search


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MMsINC code: MMs00407369

Type: Ionized
Formula: C₁₈H₂₄BrN₂O₃+

SMILES:

Brc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C18H23BrN2O3/c1-18(2,12-22)21-10-14-7-15(19)17(16(8-14)23-3)24-11-13-5-4-6-20-9-13/h4-9,21-22H,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7044 kcal/mol

Physical Properties
Molecular Weight: 396.305 g/mol	logS: -3.25378	SlogP: 2.7988	Reactive groups: 0

Topological Properties
Globularity: 0.04818	Sterimol/B1: 2.50191	Sterimol/B2: 3.94804	Sterimol/B3: 4.56143
Sterimol/B4: 6.82154	Sterimol/L: 18.9515

Surface and Volume Properties
Accessible surface: 645.71	Positive charged surface: 440.017	Negative charged surface: 205.692	Volume: 357.25
Hydrophobic surface: 522.416	Hydrophilic surface: 123.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00407368
ASINEX-ZINC04942938