MMsINC Database Search


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MMsINC code: MMs01320031

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C15H19BrN2O3/c1-10-4-3-5-11(2)18(10)14(19)9-21-15(20)12-6-13(16)8-17-7-12/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2531 kcal/mol

Physical Properties
Molecular Weight: 355.232 g/mol	logS: -3.07401	SlogP: 2.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0486452	Sterimol/B1: 2.23653	Sterimol/B2: 3.23495	Sterimol/B3: 3.90581
Sterimol/B4: 6.85466	Sterimol/L: 17.0344

Surface and Volume Properties
Accessible surface: 553.819	Positive charged surface: 340.138	Negative charged surface: 213.681	Volume: 299.75
Hydrophobic surface: 445.184	Hydrophilic surface: 108.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.