MMsINC Database Search


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MMsINC code: MMs03193242

Type: Ionized
Formula: C₂₀H₂₁BrN₃O+

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5273 kcal/mol

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

Topological Properties
Globularity: 0.0247057	Sterimol/B1: 2.52772	Sterimol/B2: 3.8222	Sterimol/B3: 6.32128
Sterimol/B4: 7.41231	Sterimol/L: 17.9032

Surface and Volume Properties
Accessible surface: 656.301	Positive charged surface: 389.772	Negative charged surface: 257.785	Volume: 359.75
Hydrophobic surface: 538.401	Hydrophilic surface: 117.9

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:

MMs03193241
PUBCHEM-ZINC05048670