MMsINC Database Search


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MMsINC code: MMs00868787

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccc(cc1C)C

InChI:

InChI=1/C23H22Br2N2O/c1-14-3-6-21(15(2)9-14)26-12-18(28)13-27-22-7-4-16(24)10-19(22)20-11-17(25)5-8-23(20)27/h3-11,18,26,28H,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8306 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.6189	SlogP: 6.67574	Reactive groups: 0

Topological Properties
Globularity: 0.0770741	Sterimol/B1: 3.25793	Sterimol/B2: 5.42824	Sterimol/B3: 6.26056
Sterimol/B4: 6.72573	Sterimol/L: 18.6545

Surface and Volume Properties
Accessible surface: 713.7	Positive charged surface: 315.782	Negative charged surface: 386.016	Volume: 413.25
Hydrophobic surface: 679.187	Hydrophilic surface: 34.513

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