MMsINC Database Search


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MMsINC code: MMs02011344

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)C(=O)c1c3c(n(C)c1C)cccc3)cc2

InChI:

InChI=1/C20H18N2O4/c1-12-18(14-5-3-4-6-15(14)22(12)2)19(23)20(24)21-13-7-8-16-17(11-13)26-10-9-25-16/h3-8,11H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.915 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.43312	SlogP: 3.43852	Reactive groups: 0

Topological Properties
Globularity: 0.10348	Sterimol/B1: 2.04133	Sterimol/B2: 3.475	Sterimol/B3: 4.90781
Sterimol/B4: 8.00754	Sterimol/L: 16.5632

Surface and Volume Properties
Accessible surface: 601.018	Positive charged surface: 386.036	Negative charged surface: 211.047	Volume: 326.375
Hydrophobic surface: 511.032	Hydrophilic surface: 89.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.