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MMsINC code: MMs03193241

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9472 kcal/mol

Physical Properties
Molecular Weight: 398.304 g/mol	logS: -5.50301	SlogP: 3.9557	Reactive groups: 0

Topological Properties
Globularity: 0.0174925	Sterimol/B1: 2.39081	Sterimol/B2: 3.69478	Sterimol/B3: 6.73524
Sterimol/B4: 8.61939	Sterimol/L: 16.0749

Surface and Volume Properties
Accessible surface: 642.351	Positive charged surface: 372.739	Negative charged surface: 259.082	Volume: 352.5
Hydrophobic surface: 585.941	Hydrophilic surface: 56.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03193242
PUBCHEM-ZINC05048670