MMsINC Database Search


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MMsINC code: MMs00164310

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C19H17BrN2O3/c1-12(23)13-3-2-4-16(9-13)21-19(25)14-10-18(24)22(11-14)17-7-5-15(20)6-8-17/h2-9,14H,10-11H2,1H3,(H,21,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.748 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -4.66731	SlogP: 3.6433	Reactive groups: 0

Topological Properties
Globularity: 0.0516745	Sterimol/B1: 2.561	Sterimol/B2: 3.21564	Sterimol/B3: 4.16387
Sterimol/B4: 6.9838	Sterimol/L: 18.8553

Surface and Volume Properties
Accessible surface: 620.186	Positive charged surface: 308.324	Negative charged surface: 311.862	Volume: 334.5
Hydrophobic surface: 509.292	Hydrophilic surface: 110.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.