MMsINC Database Search


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MMsINC code: MMs00664633

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C22H20N2O5/c1-22(2,3)15-8-6-14(7-9-15)20(27)29-16-10-4-13(5-11-16)12-17-18(25)23-21(28)24-19(17)26/h4-12H,1-3H3,(H2,23,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7014 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.94474	SlogP: 2.9527	Reactive groups: 0

Topological Properties
Globularity: 0.026287	Sterimol/B1: 1.99964	Sterimol/B2: 3.81915	Sterimol/B3: 4.46577
Sterimol/B4: 4.87271	Sterimol/L: 20.6766

Surface and Volume Properties
Accessible surface: 653.688	Positive charged surface: 379.247	Negative charged surface: 274.441	Volume: 361.875
Hydrophobic surface: 391.591	Hydrophilic surface: 262.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.