MMsINC Database Search


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MMsINC code: MMs03670007

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)NCC)cc1

InChI:

InChI=1/C17H17BrN2O2/c1-2-19-16(21)11-20-15-9-8-13(18)10-14(15)17(22)12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4415 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.84432	SlogP: 3.2281	Reactive groups: 0

Topological Properties
Globularity: 0.098885	Sterimol/B1: 4.08211	Sterimol/B2: 4.35923	Sterimol/B3: 6.03984
Sterimol/B4: 6.67134	Sterimol/L: 15.2545

Surface and Volume Properties
Accessible surface: 591.263	Positive charged surface: 308.656	Negative charged surface: 282.607	Volume: 311.125
Hydrophobic surface: 482.297	Hydrophilic surface: 108.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.