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MMsINC code: MMs03630222

Type: Neutral
Formula: C₂₀H₂₀BrN₃O₃

SMILES:

Brc1cc(ccc1)CNc1ncc(n1CCOC)-c1cc2OCOc2cc1

InChI:

InChI=1/C20H20BrN3O3/c1-25-8-7-24-17(15-5-6-18-19(10-15)27-13-26-18)12-23-20(24)22-11-14-3-2-4-16(21)9-14/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.936 kcal/mol

Physical Properties
Molecular Weight: 430.302 g/mol	logS: -5.63252	SlogP: 4.8326	Reactive groups: 0

Topological Properties
Globularity: 0.049349	Sterimol/B1: 2.37733	Sterimol/B2: 3.18084	Sterimol/B3: 5.46656
Sterimol/B4: 9.01632	Sterimol/L: 18.2401

Surface and Volume Properties
Accessible surface: 672.901	Positive charged surface: 423.659	Negative charged surface: 249.242	Volume: 368.125
Hydrophobic surface: 573.521	Hydrophilic surface: 99.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.