MMsINC Database Search


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MMsINC code: MMs03902267

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc2c(cc1)c(CC(=O)Nc1nc(ccc1)C)c(OC)cc2

InChI:

InChI=1/C19H17BrN2O2/c1-12-4-3-5-18(21-12)22-19(23)11-16-15-8-7-14(20)10-13(15)6-9-17(16)24-2/h3-10H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8454 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.8015	SlogP: 4.49549	Reactive groups: 0

Topological Properties
Globularity: 0.184993	Sterimol/B1: 1.969	Sterimol/B2: 6.24494	Sterimol/B3: 6.76532
Sterimol/B4: 6.76943	Sterimol/L: 14.8983

Surface and Volume Properties
Accessible surface: 609.987	Positive charged surface: 343.258	Negative charged surface: 257.816	Volume: 331.75
Hydrophobic surface: 561.265	Hydrophilic surface: 48.722

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.