MMsINC Database Search


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MMsINC code: MMs00656640

Type: Neutral
Formula: C₂₂H₂₀BrN₃O₃

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H20BrN3O3/c23-20-11-10-19(29-20)21(27)24-17-6-8-18(9-7-17)25-12-14-26(15-13-25)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.528 kcal/mol

Physical Properties
Molecular Weight: 454.324 g/mol	logS: -6.41882	SlogP: 4.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0348971	Sterimol/B1: 3.20623	Sterimol/B2: 3.30394	Sterimol/B3: 4.33552
Sterimol/B4: 6.34448	Sterimol/L: 21.6409

Surface and Volume Properties
Accessible surface: 695.822	Positive charged surface: 368.927	Negative charged surface: 326.895	Volume: 384.375
Hydrophobic surface: 594.37	Hydrophilic surface: 101.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.