MMsINC Database Search


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MMsINC code: MMs01040845

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1Cc2c(onc2C(=O)N(C)c2ccccc2C)-c2c1cccc2

InChI:

InChI=1/C19H16N2O3/c1-12-7-3-5-9-15(12)21(2)19(22)17-14-11-23-16-10-6-4-8-13(16)18(14)24-20-17/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.049 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.77658	SlogP: 4.08542	Reactive groups: 0

Topological Properties
Globularity: 0.103315	Sterimol/B1: 2.25704	Sterimol/B2: 4.26354	Sterimol/B3: 5.61099
Sterimol/B4: 6.04514	Sterimol/L: 14.4258

Surface and Volume Properties
Accessible surface: 540.106	Positive charged surface: 342.501	Negative charged surface: 197.604	Volume: 303.125
Hydrophobic surface: 488.787	Hydrophilic surface: 51.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.