MMsINC Database Search


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MMsINC code: MMs01822277

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccccc1CC

InChI:

InChI=1/C23H22Br2N2O/c1-2-15-5-3-4-6-21(15)26-13-18(28)14-27-22-9-7-16(24)11-19(22)20-12-17(25)8-10-23(20)27/h3-12,18,26,28H,2,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6167 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.6602	SlogP: 6.62127	Reactive groups: 0

Topological Properties
Globularity: 0.111145	Sterimol/B1: 2.50246	Sterimol/B2: 4.8109	Sterimol/B3: 6.5579
Sterimol/B4: 8.02907	Sterimol/L: 17.2997

Surface and Volume Properties
Accessible surface: 713.133	Positive charged surface: 312.667	Negative charged surface: 388.445	Volume: 412.875
Hydrophobic surface: 660.59	Hydrophilic surface: 52.543

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.