MMsINC Database Search


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MMsINC code: MMs02775649

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)c2cc(NC(=O)C(C)C)ccc2)cc1

InChI:

InChI=1/C18H19BrN2O2/c1-11(2)17(22)20-15-6-4-5-13(10-15)18(23)21-16-8-7-14(19)9-12(16)3/h4-11H,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5805 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.21872	SlogP: 4.60432	Reactive groups: 0

Topological Properties
Globularity: 0.0389341	Sterimol/B1: 2.88398	Sterimol/B2: 3.97581	Sterimol/B3: 4.43004
Sterimol/B4: 6.87985	Sterimol/L: 17.7021

Surface and Volume Properties
Accessible surface: 608.343	Positive charged surface: 316.797	Negative charged surface: 291.546	Volume: 327.5
Hydrophobic surface: 507.859	Hydrophilic surface: 100.484

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.