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MMsINC code: MMs00887748

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₃+

SMILES:

Brc1ccccc1C[NH+]1CCN(CC1)C(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C20H23BrN2O3/c1-25-17-6-8-18(9-7-17)26-15-20(24)23-12-10-22(11-13-23)14-16-4-2-3-5-19(16)21/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1417 kcal/mol

Physical Properties
Molecular Weight: 420.327 g/mol	logS: -4.43285	SlogP: 2.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0377572	Sterimol/B1: 2.80112	Sterimol/B2: 3.80434	Sterimol/B3: 3.96599
Sterimol/B4: 7.95407	Sterimol/L: 18.8629

Surface and Volume Properties
Accessible surface: 674.277	Positive charged surface: 431.337	Negative charged surface: 242.939	Volume: 375.375
Hydrophobic surface: 606.043	Hydrophilic surface: 68.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00887747
CHEMDIV-ZINC02765231