MMsINC Database Search


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MMsINC code: MMs02193315

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(C(=O)c1cc(N)ccc1)c1cc(OC(=O)c2cc(N)ccc2)ccc1

InChI:

InChI=1/C20H16N2O4/c21-15-6-1-4-13(10-15)19(23)25-17-8-3-9-18(12-17)26-20(24)14-5-2-7-16(22)11-14/h1-12H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.166 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.05476	SlogP: 3.2894	Reactive groups: 0

Topological Properties
Globularity: 0.0641466	Sterimol/B1: 2.50574	Sterimol/B2: 4.37052	Sterimol/B3: 5.30446
Sterimol/B4: 6.60908	Sterimol/L: 17.984

Surface and Volume Properties
Accessible surface: 629.369	Positive charged surface: 371.376	Negative charged surface: 257.993	Volume: 324.125
Hydrophobic surface: 447.42	Hydrophilic surface: 181.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.