MMsINC Database Search


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MMsINC code: MMs02011349

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)C(=O)c2c3c(n(C)c2C)cccc3)cc1

InChI:

InChI=1/C19H17BrN2O2/c1-11-10-13(20)8-9-15(11)21-19(24)18(23)17-12(2)22(3)16-7-5-4-6-14(16)17/h4-10H,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.257 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.43438	SlogP: 4.73824	Reactive groups: 0

Topological Properties
Globularity: 0.107402	Sterimol/B1: 2.65982	Sterimol/B2: 4.41702	Sterimol/B3: 5.96264
Sterimol/B4: 6.44563	Sterimol/L: 16.2634

Surface and Volume Properties
Accessible surface: 606.471	Positive charged surface: 295.375	Negative charged surface: 306.627	Volume: 331.125
Hydrophobic surface: 546.075	Hydrophilic surface: 60.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.