MMsINC Database Search


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MMsINC code: MMs00688608

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₄

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C18H21BrN2O4/c1-4-23-14-9-12(10-15(24-5-2)17(14)25-6-3)18(22)21-16-8-7-13(19)11-20-16/h7-11H,4-6H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9985 kcal/mol

Physical Properties
Molecular Weight: 409.28 g/mol	logS: -4.63115	SlogP: 4.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0244851	Sterimol/B1: 2.50107	Sterimol/B2: 2.5128	Sterimol/B3: 3.29099
Sterimol/B4: 11.5545	Sterimol/L: 18.4713

Surface and Volume Properties
Accessible surface: 675.823	Positive charged surface: 422.843	Negative charged surface: 252.98	Volume: 349.75
Hydrophobic surface: 539.809	Hydrophilic surface: 136.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.