MMsINC Database Search


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MMsINC code: MMs00113192

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1OCC(=O)Nc1nccc(c1)C)C

InChI:

InChI=1/C15H15BrN2O2/c1-10-3-4-13(12(16)7-10)20-9-15(19)18-14-8-11(2)5-6-17-14/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0328 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.52304	SlogP: 3.47844	Reactive groups: 0

Topological Properties
Globularity: 0.00625366	Sterimol/B1: 2.55379	Sterimol/B2: 2.56686	Sterimol/B3: 3.12582
Sterimol/B4: 6.06214	Sterimol/L: 18.1022

Surface and Volume Properties
Accessible surface: 558.679	Positive charged surface: 315.134	Negative charged surface: 243.545	Volume: 284.875
Hydrophobic surface: 493.114	Hydrophilic surface: 65.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.