MMsINC Database Search


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MMsINC code: MMs01378819

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c(nc(C(=O)Nc2ccccc2OCC)c1C)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-3-23-16-12-8-7-11-15(16)20-18(22)17-13(2)24-19(21-17)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8761 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.69896	SlogP: 4.30102	Reactive groups: 0

Topological Properties
Globularity: 0.0267292	Sterimol/B1: 2.29214	Sterimol/B2: 2.56902	Sterimol/B3: 3.71122
Sterimol/B4: 9.91334	Sterimol/L: 16.8438

Surface and Volume Properties
Accessible surface: 608.877	Positive charged surface: 375.952	Negative charged surface: 232.925	Volume: 314.375
Hydrophobic surface: 526.169	Hydrophilic surface: 82.708

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.