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MMsINC code: MMs01642864

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C18H19BrN2O3/c1-13(7-8-14-5-3-2-4-6-14)21-17(22)12-24-18(23)15-9-16(19)11-20-10-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5545 kcal/mol

Physical Properties
Molecular Weight: 391.265 g/mol	logS: -4.12978	SlogP: 3.13837	Reactive groups: 0

Topological Properties
Globularity: 0.045878	Sterimol/B1: 2.20392	Sterimol/B2: 2.52839	Sterimol/B3: 4.58877
Sterimol/B4: 7.44923	Sterimol/L: 20.7901

Surface and Volume Properties
Accessible surface: 653.717	Positive charged surface: 367.407	Negative charged surface: 286.311	Volume: 339
Hydrophobic surface: 538.878	Hydrophilic surface: 114.839

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.