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MMsINC code: MMs00048901

Type: Neutral
Formula: C₁₇H₁₈Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(C)C

InChI:

InChI=1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4374 kcal/mol

Physical Properties
Molecular Weight: 426.152 g/mol	logS: -5.2916	SlogP: 4.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0657719	Sterimol/B1: 2.31657	Sterimol/B2: 4.4853	Sterimol/B3: 5.6832
Sterimol/B4: 7.28511	Sterimol/L: 14.6059

Surface and Volume Properties
Accessible surface: 594.729	Positive charged surface: 292.124	Negative charged surface: 291.116	Volume: 336.125
Hydrophobic surface: 564.201	Hydrophilic surface: 30.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00048902
APOLLO-ZINC00626529