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MMsINC code: MMs03066915

Type: Ionized
Formula: C₂₀H₂₂BrN₂O₂+

SMILES:

Brc1c2[nH]c(-c3cc4OCCOc4cc3)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H21BrN2O2/c21-16-6-3-5-15-14(4-1-2-9-22)19(23-20(15)16)13-7-8-17-18(12-13)25-11-10-24-17/h3,5-8,12,23H,1-2,4,9-11,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.462 kcal/mol

Physical Properties
Molecular Weight: 402.312 g/mol	logS: -5.51549	SlogP: 3.93317	Reactive groups: 0

Topological Properties
Globularity: 0.105957	Sterimol/B1: 2.93349	Sterimol/B2: 4.85095	Sterimol/B3: 5.49905
Sterimol/B4: 9.51123	Sterimol/L: 15.8795

Surface and Volume Properties
Accessible surface: 639.853	Positive charged surface: 425.58	Negative charged surface: 209.711	Volume: 354.375
Hydrophobic surface: 523.95	Hydrophilic surface: 115.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03066914
PUBCHEM-ZINC03741439