MMsINC Database Search


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MMsINC code: MMs02697910

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7089 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.87773	SlogP: 3.73239	Reactive groups: 0

Topological Properties
Globularity: 0.0153051	Sterimol/B1: 2.00943	Sterimol/B2: 3.67071	Sterimol/B3: 4.3221
Sterimol/B4: 4.34258	Sterimol/L: 19.8286

Surface and Volume Properties
Accessible surface: 582.108	Positive charged surface: 325.42	Negative charged surface: 256.688	Volume: 301.875
Hydrophobic surface: 489.28	Hydrophilic surface: 92.828

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.