MMsINC Database Search


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MMsINC code: MMs00344358

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1c2c(C=C(c3[nH]c4cc(C)c(cc4n3)C)C1=O)cccc2OC

InChI:

InChI=1/C19H16N2O3/c1-10-7-14-15(8-11(10)2)21-18(20-14)13-9-12-5-4-6-16(23-3)17(12)24-19(13)22/h4-9H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.782 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.79823	SlogP: 3.64794	Reactive groups: 0

Topological Properties
Globularity: 0.00670247	Sterimol/B1: 2.51786	Sterimol/B2: 2.5759	Sterimol/B3: 2.66555
Sterimol/B4: 6.03105	Sterimol/L: 17.6852

Surface and Volume Properties
Accessible surface: 566.242	Positive charged surface: 352.857	Negative charged surface: 213.385	Volume: 302
Hydrophobic surface: 474.176	Hydrophilic surface: 92.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.