MMsINC Database Search


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MMsINC code: MMs01423335

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(c1ccc(NC(=O)CNC(=O)c2cc(OC)ccc2)cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-27-20-9-5-6-16(14-20)22(26)23-15-21(25)24-17-10-12-19(13-11-17)28-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.637 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.36053	SlogP: 3.856	Reactive groups: 0

Topological Properties
Globularity: 0.0187373	Sterimol/B1: 2.98163	Sterimol/B2: 3.61244	Sterimol/B3: 4.10732
Sterimol/B4: 6.41354	Sterimol/L: 22.0282

Surface and Volume Properties
Accessible surface: 681.766	Positive charged surface: 421.041	Negative charged surface: 260.725	Volume: 358.75
Hydrophobic surface: 577.181	Hydrophilic surface: 104.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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.