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MMsINC code: MMs03066846

Type: Neutral
Formula: C₂₀H₂₃BrN₂O

SMILES:

Brc1cc2c([nH]c(-c3ccccc3OCC)c2CCCCN)cc1

InChI:

InChI=1/C20H23BrN2O/c1-2-24-19-9-4-3-8-16(19)20-15(7-5-6-12-22)17-13-14(21)10-11-18(17)23-20/h3-4,8-11,13,23H,2,5-7,12,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9144 kcal/mol

Physical Properties
Molecular Weight: 387.321 g/mol	logS: -5.66787	SlogP: 5.27747	Reactive groups: 0

Topological Properties
Globularity: 0.42348	Sterimol/B1: 2.19417	Sterimol/B2: 2.30822	Sterimol/B3: 8.74376
Sterimol/B4: 10.0129	Sterimol/L: 14.5246

Surface and Volume Properties
Accessible surface: 638.85	Positive charged surface: 385.166	Negative charged surface: 249.405	Volume: 356
Hydrophobic surface: 525.247	Hydrophilic surface: 113.603

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03066847
PUBCHEM-ZINC03741322