MMsINC Database Search


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MMsINC code: MMs00892727

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)C=2c3c(cccc3)C(=O)N(C=2)C)cc1

InChI:

InChI=1/C18H15BrN2O2/c1-11-9-12(19)7-8-16(11)20-17(22)15-10-21(2)18(23)14-6-4-3-5-13(14)15/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.972 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.07687	SlogP: 3.82272	Reactive groups: 0

Topological Properties
Globularity: 0.00874871	Sterimol/B1: 2.07846	Sterimol/B2: 2.96511	Sterimol/B3: 3.2716
Sterimol/B4: 7.67481	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 559.24	Positive charged surface: 283.284	Negative charged surface: 275.956	Volume: 311.625
Hydrophobic surface: 504.777	Hydrophilic surface: 54.463

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.