MMsINC Database Search


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MMsINC code: MMs01875416

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-13-11-6-3-5-9-15(11)21-18(13)17(22-16)12-7-2-4-8-14(12)20/h2-9,16-17,21-22H,10H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9715 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.01853	SlogP: 3.80257	Reactive groups: 0

Topological Properties
Globularity: 0.116176	Sterimol/B1: 4.16011	Sterimol/B2: 4.75814	Sterimol/B3: 5.56668
Sterimol/B4: 7.67076	Sterimol/L: 13.6355

Surface and Volume Properties
Accessible surface: 578.552	Positive charged surface: 312.873	Negative charged surface: 259.724	Volume: 325.5
Hydrophobic surface: 525.591	Hydrophilic surface: 52.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.