MMsINC Database Search


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MMsINC code: MMs00267668

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)CC)cc2C

InChI:

InChI=1/C20H18N2O4/c1-3-15(23)25-9-8-21-14-10-11(2)18-17-16(14)19(24)12-6-4-5-7-13(12)20(17)26-22-18/h4-7,10,21H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.041 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.27463	SlogP: 3.71272	Reactive groups: 1

Topological Properties
Globularity: 0.0384917	Sterimol/B1: 2.81956	Sterimol/B2: 4.01869	Sterimol/B3: 4.84722
Sterimol/B4: 8.48125	Sterimol/L: 16.164

Surface and Volume Properties
Accessible surface: 606.337	Positive charged surface: 381.048	Negative charged surface: 219.87	Volume: 324.625
Hydrophobic surface: 475.963	Hydrophilic surface: 130.374

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.