MMsINC Database Search


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MMsINC code: MMs00684267

Type: Neutral
Formula: C₂₁H₁₉Br₂N₃O₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1C(=CC(=NC1=O)C)C

InChI:

InChI=1/C21H19Br2N3O2/c1-12-7-13(2)25(21(28)24-12)10-16(27)11-26-19-5-3-14(22)8-17(19)18-9-15(23)4-6-20(18)26/h3-9,16,27H,10-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.618 kcal/mol

Physical Properties
Molecular Weight: 505.21 g/mol	logS: -6.6773	SlogP: 5.7471	Reactive groups: 0

Topological Properties
Globularity: 0.103302	Sterimol/B1: 2.13518	Sterimol/B2: 5.41324	Sterimol/B3: 5.54606
Sterimol/B4: 7.52265	Sterimol/L: 16.8

Surface and Volume Properties
Accessible surface: 673.974	Positive charged surface: 274.863	Negative charged surface: 387.196	Volume: 393.25
Hydrophobic surface: 596.377	Hydrophilic surface: 77.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.