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MMsINC code: MMs01330282

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3647 kcal/mol

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

Topological Properties
Globularity: 0.0203345	Sterimol/B1: 2.47345	Sterimol/B2: 3.91062	Sterimol/B3: 6.35222
Sterimol/B4: 8.45281	Sterimol/L: 16.0044

Surface and Volume Properties
Accessible surface: 645.961	Positive charged surface: 373.28	Negative charged surface: 261.275	Volume: 352
Hydrophobic surface: 587.691	Hydrophilic surface: 58.27

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

MMs01330283
ENAMINE-ZINC03250296