MMsINC Database Search


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MMsINC code: MMs02008504

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1ccc(N2CC(CC2=O)c2nc3c(n2CCC)cccc3)cc1

InChI:

InChI=1/C20H20BrN3O/c1-2-11-23-18-6-4-3-5-17(18)22-20(23)14-12-19(25)24(13-14)16-9-7-15(21)8-10-16/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.686 kcal/mol

Physical Properties
Molecular Weight: 398.304 g/mol	logS: -4.98057	SlogP: 4.9957	Reactive groups: 0

Topological Properties
Globularity: 0.093021	Sterimol/B1: 2.16536	Sterimol/B2: 3.63453	Sterimol/B3: 4.73418
Sterimol/B4: 9.49463	Sterimol/L: 18.0765

Surface and Volume Properties
Accessible surface: 623.514	Positive charged surface: 329.723	Negative charged surface: 293.791	Volume: 350.5
Hydrophobic surface: 548.847	Hydrophilic surface: 74.667

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.