MMsINC Database Search


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MMsINC code: MMs00343955

Type: Ionized
Formula: C₂₀H₂₇BrN₂O₂+2

SMILES:

Brc1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccccc1OC

InChI:

InChI=1/C20H25BrN2O2/c1-24-19-6-4-3-5-17(19)15-23-11-9-22(10-12-23)14-16-7-8-20(25-2)18(21)13-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.236 kcal/mol

Physical Properties
Molecular Weight: 407.352 g/mol	logS: -4.21333	SlogP: 1.4827	Reactive groups: 0

Topological Properties
Globularity: 0.100694	Sterimol/B1: 2.18382	Sterimol/B2: 3.36645	Sterimol/B3: 5.88544
Sterimol/B4: 8.22281	Sterimol/L: 17.1658

Surface and Volume Properties
Accessible surface: 663.406	Positive charged surface: 475.979	Negative charged surface: 187.428	Volume: 377.125
Hydrophobic surface: 621.159	Hydrophilic surface: 42.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00343954
ASINEX-ZINC04502061