MMsINC Database Search


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MMsINC code: MMs00956322

Type: Neutral
Formula: C₁₉H₁₇BrClN₃O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCc3ccc(Cl)cc3)C2=O)cc1

InChI:

InChI=1/C19H17BrClN3O3/c20-13-5-8-16-15(10-13)18(26)24(19(27)23-16)9-1-2-17(25)22-11-12-3-6-14(21)7-4-12/h3-8,10H,1-2,9,11H2,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5829 kcal/mol

Physical Properties
Molecular Weight: 450.72 g/mol	logS: -5.68075	SlogP: 4.4532	Reactive groups: 0

Topological Properties
Globularity: 0.0297192	Sterimol/B1: 3.17906	Sterimol/B2: 3.82476	Sterimol/B3: 3.95633
Sterimol/B4: 5.86653	Sterimol/L: 22.0261

Surface and Volume Properties
Accessible surface: 673.971	Positive charged surface: 322.908	Negative charged surface: 351.064	Volume: 364.25
Hydrophobic surface: 532.917	Hydrophilic surface: 141.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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.