MMsINC Database Search


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MMsINC code: MMs01981278

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-25-18-10-6-4-8-15(18)19(23)22-17(20(24)26-2)11-13-12-21-16-9-5-3-7-14(13)16/h3-10,12,17,21H,11H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6742 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.10883	SlogP: 2.69057	Reactive groups: 0

Topological Properties
Globularity: 0.222195	Sterimol/B1: 2.33165	Sterimol/B2: 5.17005	Sterimol/B3: 6.19355
Sterimol/B4: 8.64903	Sterimol/L: 12.2704

Surface and Volume Properties
Accessible surface: 598.787	Positive charged surface: 406.007	Negative charged surface: 189.728	Volume: 339.125
Hydrophobic surface: 495.111	Hydrophilic surface: 103.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.