MMsINC Database Search


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MMsINC code: MMs00431301

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1c2c(OCC1CNC(=O)c1ncoc1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H18N2O4/c1-13-6-8-14(9-7-13)19-18(22-12-25-19)20(23)21-10-15-11-24-16-4-2-3-5-17(16)26-15/h2-9,12,15H,10-11H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0683 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.4115	SlogP: 3.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0371457	Sterimol/B1: 2.49246	Sterimol/B2: 2.63058	Sterimol/B3: 3.87682
Sterimol/B4: 8.19149	Sterimol/L: 19.3065

Surface and Volume Properties
Accessible surface: 624.495	Positive charged surface: 415.274	Negative charged surface: 209.221	Volume: 329.625
Hydrophobic surface: 514.499	Hydrophilic surface: 109.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.