MMsINC Database Search


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MMsINC code: MMs02326511

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C(=O)C(C(C(OC)=O)c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C22H20N2O4/c1-27-21(25)19(15-11-23-17-9-5-3-7-13(15)17)20(22(26)28-2)16-12-24-18-10-6-4-8-14(16)18/h3-12,19-20,23-24H,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2348 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.39454	SlogP: 3.8626	Reactive groups: 0

Topological Properties
Globularity: 0.167647	Sterimol/B1: 2.25493	Sterimol/B2: 3.58399	Sterimol/B3: 4.86836
Sterimol/B4: 9.85077	Sterimol/L: 16.675

Surface and Volume Properties
Accessible surface: 622.57	Positive charged surface: 420.597	Negative charged surface: 197.54	Volume: 357.875
Hydrophobic surface: 505.793	Hydrophilic surface: 116.777

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

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.