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MMsINC code: MMs01330283

Type: Ionized
Formula: C₂₀H₂₁BrN₃O+

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20BrN3O/c1-24(2)11-10-22-20(25)17-13-19(14-6-5-7-15(21)12-14)23-18-9-4-3-8-16(17)18/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.971 kcal/mol

Physical Properties
Molecular Weight: 399.312 g/mol	logS: -5.47862	SlogP: 2.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0322461	Sterimol/B1: 2.51976	Sterimol/B2: 3.96253	Sterimol/B3: 5.10744
Sterimol/B4: 9.33184	Sterimol/L: 16.9943

Surface and Volume Properties
Accessible surface: 655.754	Positive charged surface: 388.57	Negative charged surface: 258.628	Volume: 361.75
Hydrophobic surface: 540.739	Hydrophilic surface: 115.015

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

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Parent related molecule:

MMs01330282
ENAMINE-ZINC03250296