MMsINC Database Search


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MMsINC code: MMs02697912

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1cccc(C)c1C

InChI:

InChI=1/C16H17BrN2O2/c1-10-5-4-6-14(11(10)2)21-9-16(20)19-15-8-7-13(17)12(3)18-15/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8056 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.52298	SlogP: 3.78686	Reactive groups: 0

Topological Properties
Globularity: 0.0089811	Sterimol/B1: 2.43569	Sterimol/B2: 2.57669	Sterimol/B3: 3.08633
Sterimol/B4: 5.92274	Sterimol/L: 18.1369

Surface and Volume Properties
Accessible surface: 572.567	Positive charged surface: 313.661	Negative charged surface: 258.906	Volume: 299
Hydrophobic surface: 510.455	Hydrophilic surface: 62.112

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.