MMsINC Database Search


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MMsINC code: MMs01501620

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)CNC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0101 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -5.25222	SlogP: 3.43444	Reactive groups: 0

Topological Properties
Globularity: 0.0130434	Sterimol/B1: 2.53091	Sterimol/B2: 3.14088	Sterimol/B3: 4.11001
Sterimol/B4: 5.62876	Sterimol/L: 18.7891

Surface and Volume Properties
Accessible surface: 592.975	Positive charged surface: 297.148	Negative charged surface: 295.827	Volume: 308
Hydrophobic surface: 512.153	Hydrophilic surface: 80.822

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.