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MMsINC code: MMs00638417

Type: Neutral
Formula: C₁₈H₂₀BrN₃O₂

SMILES:

Brc1cc(CN2CCN(CC2)C(=O)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C18H20BrN3O2/c1-24-17-5-4-16(19)11-15(17)13-21-7-9-22(10-8-21)18(23)14-3-2-6-20-12-14/h2-6,11-12H,7-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.185 kcal/mol

Physical Properties
Molecular Weight: 390.281 g/mol	logS: -3.12228	SlogP: 3.0771	Reactive groups: 0

Topological Properties
Globularity: 0.116667	Sterimol/B1: 2.33729	Sterimol/B2: 3.42973	Sterimol/B3: 5.64451
Sterimol/B4: 7.9796	Sterimol/L: 15.5025

Surface and Volume Properties
Accessible surface: 601.816	Positive charged surface: 396.243	Negative charged surface: 205.573	Volume: 335.75
Hydrophobic surface: 545.919	Hydrophilic surface: 55.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00638418
CHEMBRIDGE-ZINC00659045