MMsINC Database Search


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MMsINC code: MMs01873960

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C19H18N2O4/c1-11-14-5-6-16(22)12(2)18(14)25-19(24)15(11)8-17(23)21-10-13-4-3-7-20-9-13/h3-7,9,22H,8,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.231 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.47376	SlogP: 2.76102	Reactive groups: 0

Topological Properties
Globularity: 0.0316749	Sterimol/B1: 2.22938	Sterimol/B2: 2.91202	Sterimol/B3: 3.82229
Sterimol/B4: 6.57673	Sterimol/L: 19.0901

Surface and Volume Properties
Accessible surface: 590.878	Positive charged surface: 392.298	Negative charged surface: 198.579	Volume: 314.75
Hydrophobic surface: 442.225	Hydrophilic surface: 148.653

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.