MMsINC Database Search


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MMsINC code: MMs02263588

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1ccc(cc1)-c1nc2c(cc1)cccc2C(=O)NCCN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2108 kcal/mol

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

Topological Properties
Globularity: 0.0157899	Sterimol/B1: 2.33568	Sterimol/B2: 3.90937	Sterimol/B3: 5.45387
Sterimol/B4: 8.67309	Sterimol/L: 17.2557

Surface and Volume Properties
Accessible surface: 640.781	Positive charged surface: 372.484	Negative charged surface: 256.395	Volume: 354.375
Hydrophobic surface: 590.14	Hydrophilic surface: 50.641

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

MMs02263589
NCID-ZINC01613460