MMsINC Database Search


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MMsINC code: MMs01984873

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C22H20N2O4/c1-4-24-18-11-10-17(14-6-5-7-16(20(14)18)22(24)26)23-21(25)15-9-8-13(27-2)12-19(15)28-3/h5-12H,4H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.435 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.87922	SlogP: 4.0894	Reactive groups: 0

Topological Properties
Globularity: 0.0295023	Sterimol/B1: 2.10115	Sterimol/B2: 4.32911	Sterimol/B3: 4.64888
Sterimol/B4: 7.56696	Sterimol/L: 18.3347

Surface and Volume Properties
Accessible surface: 634.412	Positive charged surface: 430.413	Negative charged surface: 192.898	Volume: 352.625
Hydrophobic surface: 530.745	Hydrophilic surface: 103.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.