MMsINC Database Search


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MMsINC code: MMs01886563

Type: Neutral
Formula: C₂₀H₂₁N₂O₅P

SMILES:

P(OCC)(OCC)(=O)\C(=N\OC(=O)C(c1ccccc1)c1ccccc1)\C#N

InChI:

InChI=1/C20H21N2O5P/c1-3-25-28(24,26-4-2)18(15-21)22-27-20(23)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,3-4H2,1-2H3/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.877 kcal/mol

Physical Properties
Molecular Weight: 400.371 g/mol	logS: -5.02564	SlogP: 3.39468	Reactive groups: 0

Topological Properties
Globularity: 0.226894	Sterimol/B1: 5.25652	Sterimol/B2: 5.78323	Sterimol/B3: 5.81151
Sterimol/B4: 5.9752	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 672.719	Positive charged surface: 370.592	Negative charged surface: 302.127	Volume: 371.375
Hydrophobic surface: 474.883	Hydrophilic surface: 197.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.