MMsINC Database Search


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MMsINC code: MMs00048902

Type: Ionized
Formula: C₁₇H₁₉Br₂N₂O+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+](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/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4251 kcal/mol

Physical Properties
Molecular Weight: 427.16 g/mol	logS: -5.26721	SlogP: 3.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0791269	Sterimol/B1: 2.29346	Sterimol/B2: 4.81564	Sterimol/B3: 5.6896
Sterimol/B4: 7.30969	Sterimol/L: 14.3658

Surface and Volume Properties
Accessible surface: 597.429	Positive charged surface: 304.934	Negative charged surface: 281.458	Volume: 337.25
Hydrophobic surface: 522.758	Hydrophilic surface: 74.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00048901
APOLLO-ZINC00626529