MMsINC Database Search


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MMsINC code: MMs00180957

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1ccc(NCC(O)Cn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C21H19BrN2O/c22-15-9-11-16(12-10-15)23-13-17(25)14-24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)24/h1-12,17,23,25H,13-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4115 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -5.89412	SlogP: 5.2964	Reactive groups: 0

Topological Properties
Globularity: 0.0584576	Sterimol/B1: 3.02812	Sterimol/B2: 3.65312	Sterimol/B3: 3.92721
Sterimol/B4: 8.88612	Sterimol/L: 18.3456

Surface and Volume Properties
Accessible surface: 626.517	Positive charged surface: 300.361	Negative charged surface: 315.3	Volume: 350.375
Hydrophobic surface: 581.577	Hydrophilic surface: 44.94

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: 1

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Ions/Tautomers related molecules: no related molecules available.