MMsINC Database Search


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MMsINC code: MMs00180951

Type: Neutral
Formula: C₂₂H₂₀Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccccc1C

InChI:

InChI=1/C22H20Br2N2O/c1-14-4-2-3-5-20(14)25-12-17(27)13-26-21-8-6-15(23)10-18(21)19-11-16(24)7-9-22(19)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3539 kcal/mol

Physical Properties
Molecular Weight: 488.223 g/mol	logS: -7.14498	SlogP: 6.36732	Reactive groups: 0

Topological Properties
Globularity: 0.0926001	Sterimol/B1: 2.07231	Sterimol/B2: 6.32155	Sterimol/B3: 6.59395
Sterimol/B4: 6.66603	Sterimol/L: 17.6661

Surface and Volume Properties
Accessible surface: 685.001	Positive charged surface: 289.39	Negative charged surface: 384.635	Volume: 395.375
Hydrophobic surface: 650.532	Hydrophilic surface: 34.469

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: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.