MMsINC Database Search


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MMsINC code: MMs01945187

Type: Neutral
Formula: C₁₅H₁₇BrN₂O₂

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H17BrN2O2/c1-9-7-18(8-10(2)20-9)15(19)14-6-11-5-12(16)3-4-13(11)17-14/h3-6,9-10,17H,7-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5438 kcal/mol

Physical Properties
Molecular Weight: 337.217 g/mol	logS: -3.90413	SlogP: 3.1798	Reactive groups: 0

Topological Properties
Globularity: 0.0901424	Sterimol/B1: 2.25906	Sterimol/B2: 3.27722	Sterimol/B3: 4.89478
Sterimol/B4: 5.93551	Sterimol/L: 15.4704

Surface and Volume Properties
Accessible surface: 525.449	Positive charged surface: 278.501	Negative charged surface: 241.45	Volume: 281.75
Hydrophobic surface: 427.294	Hydrophilic surface: 98.155

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

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Ions/Tautomers related molecules: no related molecules available.