MMsINC Database Search


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MMsINC code: MMs01501613

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)CNC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H15BrN2O2/c1-11-9-13(17)7-8-14(11)19-15(20)10-18-16(21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4568 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -4.7783	SlogP: 3.12602	Reactive groups: 0

Topological Properties
Globularity: 0.0130385	Sterimol/B1: 2.14142	Sterimol/B2: 2.22433	Sterimol/B3: 3.33163
Sterimol/B4: 6.99612	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 560.465	Positive charged surface: 273.584	Negative charged surface: 286.881	Volume: 293.875
Hydrophobic surface: 479.619	Hydrophilic surface: 80.846

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.