MMsINC Database Search


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MMsINC code: MMs00666502

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-6-7-17(8-13(12)2)22-11-14(9-18(22)23)19(24)21-16-5-3-4-15(20)10-16/h3-8,10,14H,9,11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5909 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.30288	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0207521	Sterimol/B1: 2.63172	Sterimol/B2: 3.73035	Sterimol/B3: 4.2843
Sterimol/B4: 5.66854	Sterimol/L: 18.244

Surface and Volume Properties
Accessible surface: 616.912	Positive charged surface: 319.833	Negative charged surface: 297.079	Volume: 335.375
Hydrophobic surface: 544.335	Hydrophilic surface: 72.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.