MMsINC Database Search


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MMsINC code: MMs01658544

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H20N2O4/c1-22(12-14-7-3-6-10-18(14)25-2)19(23)13-26-20(24)16-11-21-17-9-5-4-8-15(16)17/h3-11,21H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7318 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.94137	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0502623	Sterimol/B1: 2.23449	Sterimol/B2: 3.46816	Sterimol/B3: 4.16272
Sterimol/B4: 7.99878	Sterimol/L: 18.481

Surface and Volume Properties
Accessible surface: 617.305	Positive charged surface: 404.827	Negative charged surface: 206.344	Volume: 339
Hydrophobic surface: 506.779	Hydrophilic surface: 110.526

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.