MMsINC Database Search


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MMsINC code: MMs01241386

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H15BrN2O3/c19-14-8-3-4-9-15(14)20-16(22)10-5-11-21-17(23)12-6-1-2-7-13(12)18(21)24/h1-4,6-9H,5,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6281 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.10524	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.0526848	Sterimol/B1: 3.07012	Sterimol/B2: 3.58059	Sterimol/B3: 5.17493
Sterimol/B4: 5.64593	Sterimol/L: 18.1447

Surface and Volume Properties
Accessible surface: 602.799	Positive charged surface: 297.99	Negative charged surface: 304.809	Volume: 321
Hydrophobic surface: 494.331	Hydrophilic surface: 108.468

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.