MMsINC Database Search


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MMsINC code: MMs01824396

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccc(cc1)CC

InChI:

InChI=1/C23H22Br2N2O/c1-2-15-3-7-18(8-4-15)26-13-19(28)14-27-22-9-5-16(24)11-20(22)21-12-17(25)6-10-23(21)27/h3-12,19,26,28H,2,13-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0288 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.97365	SlogP: 6.62127	Reactive groups: 0

Topological Properties
Globularity: 0.0401515	Sterimol/B1: 3.19863	Sterimol/B2: 4.34723	Sterimol/B3: 5.59798
Sterimol/B4: 7.40935	Sterimol/L: 19.5987

Surface and Volume Properties
Accessible surface: 721.672	Positive charged surface: 326.747	Negative charged surface: 382.586	Volume: 410.625
Hydrophobic surface: 655.923	Hydrophilic surface: 65.749

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.