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MMsINC code: MMs01317919

Type: Neutral
Formula: C₁₆H₂₁BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C16H21BrN2O3/c1-10-4-3-5-14(11(10)2)19-15(20)9-22-16(21)12-6-13(17)8-18-7-12/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5921 kcal/mol

Physical Properties
Molecular Weight: 369.259 g/mol	logS: -3.95956	SlogP: 2.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0684052	Sterimol/B1: 2.4497	Sterimol/B2: 3.16693	Sterimol/B3: 4.57262
Sterimol/B4: 5.50594	Sterimol/L: 18.5368

Surface and Volume Properties
Accessible surface: 589.663	Positive charged surface: 364.049	Negative charged surface: 225.614	Volume: 315.25
Hydrophobic surface: 465.473	Hydrophilic surface: 124.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.