MMsINC Database Search


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MMsINC code: MMs00734910

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3645 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.26571	SlogP: 3.77242	Reactive groups: 0

Topological Properties
Globularity: 0.0446509	Sterimol/B1: 2.25473	Sterimol/B2: 3.73172	Sterimol/B3: 4.46005
Sterimol/B4: 7.15077	Sterimol/L: 19.1619

Surface and Volume Properties
Accessible surface: 626.906	Positive charged surface: 318.926	Negative charged surface: 307.98	Volume: 337.125
Hydrophobic surface: 519.427	Hydrophilic surface: 107.479

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