MMsINC Database Search


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MMsINC code: MMs01040841

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O1Cc2c(onc2C(=O)N(C)c2ccc(OC)cc2)-c2c1cccc2

InChI:

InChI=1/C19H16N2O4/c1-21(12-7-9-13(23-2)10-8-12)19(22)17-15-11-24-16-6-4-3-5-14(16)18(15)25-20-17/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.863 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.66649	SlogP: 3.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0101921	Sterimol/B1: 2.02886	Sterimol/B2: 2.39073	Sterimol/B3: 2.90898
Sterimol/B4: 6.77618	Sterimol/L: 19.0449

Surface and Volume Properties
Accessible surface: 562.265	Positive charged surface: 373.481	Negative charged surface: 188.784	Volume: 307.875
Hydrophobic surface: 494.291	Hydrophilic surface: 67.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.