MMsINC Database Search


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MMsINC code: MMs00652607

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.223 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.98943	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0217702	Sterimol/B1: 2.77476	Sterimol/B2: 3.97752	Sterimol/B3: 4.06266
Sterimol/B4: 5.19592	Sterimol/L: 19.5592

Surface and Volume Properties
Accessible surface: 614.682	Positive charged surface: 328.015	Negative charged surface: 286.667	Volume: 332.375
Hydrophobic surface: 542.082	Hydrophilic surface: 72.6

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.