MMsINC Database Search


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MMsINC code: MMs02623291

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H19BrN2O2/c1-3-4-11-22-14-7-5-13(6-8-14)17(21)20-16-10-9-15(18)12(2)19-16/h5-10H,3-4,11H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6817 kcal/mol

Physical Properties
Molecular Weight: 363.255 g/mol	logS: -4.90635	SlogP: 4.58372	Reactive groups: 0

Topological Properties
Globularity: 0.00726432	Sterimol/B1: 2.45003	Sterimol/B2: 2.49815	Sterimol/B3: 4.08901
Sterimol/B4: 5.21292	Sterimol/L: 20.924

Surface and Volume Properties
Accessible surface: 613.508	Positive charged surface: 351.764	Negative charged surface: 261.744	Volume: 316.125
Hydrophobic surface: 531.408	Hydrophilic surface: 82.1

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.