MMsINC Database Search


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MMsINC code: MMs02008505

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1ccc(N2CC(CC2=O)c2nc3c(n2C(C)C)cccc3)cc1

InChI:

InChI=1/C20H20BrN3O/c1-13(2)24-18-6-4-3-5-17(18)22-20(24)14-11-19(25)23(12-14)16-9-7-15(21)8-10-16/h3-10,13-14H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8475 kcal/mol

Physical Properties
Molecular Weight: 398.304 g/mol	logS: -5.10601	SlogP: 4.9957	Reactive groups: 0

Topological Properties
Globularity: 0.117611	Sterimol/B1: 2.56022	Sterimol/B2: 3.55054	Sterimol/B3: 5.35873
Sterimol/B4: 7.72943	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 610.004	Positive charged surface: 312.341	Negative charged surface: 297.663	Volume: 349.25
Hydrophobic surface: 520.403	Hydrophilic surface: 89.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.