MMsINC Database Search


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MMsINC code: MMs00870124

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1cc(cc(c1)C)C

InChI:

InChI=1/C23H22Br2N2O/c1-14-7-15(2)9-18(8-14)26-12-19(28)13-27-22-5-3-16(24)10-20(22)21-11-17(25)4-6-23(21)27/h3-11,19,26,28H,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7579 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.93235	SlogP: 6.67574	Reactive groups: 0

Topological Properties
Globularity: 0.0920147	Sterimol/B1: 2.10682	Sterimol/B2: 6.08432	Sterimol/B3: 6.9001
Sterimol/B4: 7.22944	Sterimol/L: 18.0689

Surface and Volume Properties
Accessible surface: 723.629	Positive charged surface: 325.853	Negative charged surface: 385.966	Volume: 413.25
Hydrophobic surface: 679.016	Hydrophilic surface: 44.613

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.