MMsINC Database Search


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MMsINC code: MMs01344512

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C20H18N2O4/c1-22(12-14-7-3-2-4-8-14)19(24)13-26-20(25)16-11-18(23)21-17-10-6-5-9-15(16)17/h2-11H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2003 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.46743	SlogP: 2.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0714048	Sterimol/B1: 2.20598	Sterimol/B2: 2.93552	Sterimol/B3: 4.77564
Sterimol/B4: 7.7312	Sterimol/L: 16.716

Surface and Volume Properties
Accessible surface: 599.549	Positive charged surface: 356.98	Negative charged surface: 242.569	Volume: 329.625
Hydrophobic surface: 462.946	Hydrophilic surface: 136.603

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.