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MMsINC code: MMs00732305

Type: Ionized
Formula: C₁₆H₂₆BrN₂O₄+

SMILES:

Brc1cc(cc(OCC)c1OCC(=O)N)C[NH2+]CCCOCC

InChI:

InChI=1/C16H25BrN2O4/c1-3-21-7-5-6-19-10-12-8-13(17)16(23-11-15(18)20)14(9-12)22-4-2/h8-9,19H,3-7,10-11H2,1-2H3,(H2,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3596 kcal/mol

Physical Properties
Molecular Weight: 390.298 g/mol	logS: -3.56953	SlogP: 1.4683	Reactive groups: 0

Topological Properties
Globularity: 0.051452	Sterimol/B1: 2.17901	Sterimol/B2: 5.53715	Sterimol/B3: 5.9388
Sterimol/B4: 6.21602	Sterimol/L: 20.4638

Surface and Volume Properties
Accessible surface: 680.185	Positive charged surface: 478.649	Negative charged surface: 201.536	Volume: 350.5
Hydrophobic surface: 487.79	Hydrophilic surface: 192.395

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:

MMs00732304
CHEMBRIDGE-ZINC02877211