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MMsINC code: MMs02363946

Type: Neutral
Formula: C₁₈H₁₉Br₂NO

SMILES:

Brc1ccc(cc1)C(=O)C(C(N(C)C)c1ccccc1)CBr

InChI:

InChI=1/C18H19Br2NO/c1-21(2)17(13-6-4-3-5-7-13)16(12-19)18(22)14-8-10-15(20)11-9-14/h3-11,16-17H,12H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.485 kcal/mol

Physical Properties
Molecular Weight: 425.164 g/mol	logS: -5.29598	SlogP: 5.0413	Reactive groups: 1

Topological Properties
Globularity: 0.148566	Sterimol/B1: 2.45212	Sterimol/B2: 2.83971	Sterimol/B3: 6.04314
Sterimol/B4: 6.97193	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 568.308	Positive charged surface: 273.362	Negative charged surface: 294.946	Volume: 333
Hydrophobic surface: 477.003	Hydrophilic surface: 91.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02363947
NCID-ZINC01754550