MMsINC Database Search


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MMsINC code: MMs00180387

Type: Neutral
Formula: C₂₂H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)C(N1C=CC=CC1=O)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C22H19BrN2O4/c1-29-18-11-5-15(6-12-18)14-24-22(28)20(25-13-3-2-4-19(25)26)21(27)16-7-9-17(23)10-8-16/h2-13,20H,14H2,1H3,(H,24,28)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.156 kcal/mol

Physical Properties
Molecular Weight: 455.308 g/mol	logS: -5.76484	SlogP: 3.5039	Reactive groups: 0

Topological Properties
Globularity: 0.103244	Sterimol/B1: 3.06481	Sterimol/B2: 3.22318	Sterimol/B3: 4.82285
Sterimol/B4: 8.40148	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 668.133	Positive charged surface: 353.021	Negative charged surface: 315.112	Volume: 386
Hydrophobic surface: 588.359	Hydrophilic surface: 79.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.