MMsINC Database Search


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MMsINC code: MMs03323395

Type: Neutral
Formula: C₂₀H₂₀BrN₃O₂

SMILES:

Brc1cc(NC(=O)\C(=C/c2ccc(N(CC)CC)cc2O)\C#N)ccc1

InChI:

InChI=1/C20H20BrN3O2/c1-3-24(4-2)18-9-8-14(19(25)12-18)10-15(13-22)20(26)23-17-7-5-6-16(21)11-17/h5-12,25H,3-4H2,1-2H3,(H,23,26)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.76 kcal/mol

Physical Properties
Molecular Weight: 414.303 g/mol	logS: -5.55792	SlogP: 4.54658	Reactive groups: 0

Topological Properties
Globularity: 0.162679	Sterimol/B1: 2.24247	Sterimol/B2: 4.45148	Sterimol/B3: 7.31778
Sterimol/B4: 7.5429	Sterimol/L: 14.3767

Surface and Volume Properties
Accessible surface: 655.36	Positive charged surface: 356.649	Negative charged surface: 298.711	Volume: 362.875
Hydrophobic surface: 464.183	Hydrophilic surface: 191.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.