MMsINC Database Search


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MMsINC code: MMs02983252

Type: Neutral
Formula: C₂₂H₁₆Br₂N₂O₃

SMILES:

Brc1cc(Br)cc(\C=N\c2cc(-c3oc4c(n3)cc(cc4)CC)c(O)cc2)c1O

InChI:

InChI=1/C22H16Br2N2O3/c1-2-12-3-6-20-18(7-12)26-22(29-20)16-10-15(4-5-19(16)27)25-11-13-8-14(23)9-17(24)21(13)28/h3-11,27-28H,2H2,1H3/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3644 kcal/mol

Physical Properties
Molecular Weight: 516.189 g/mol	logS: -9.07131	SlogP: 6.74397	Reactive groups: 0

Topological Properties
Globularity: 0.0201715	Sterimol/B1: 3.20745	Sterimol/B2: 4.69999	Sterimol/B3: 5.20748
Sterimol/B4: 6.40469	Sterimol/L: 22.1075

Surface and Volume Properties
Accessible surface: 723.329	Positive charged surface: 346.332	Negative charged surface: 376.997	Volume: 396.75
Hydrophobic surface: 584.098	Hydrophilic surface: 139.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.