MMsINC Database Search


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MMsINC code: MMs01377431

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2ccc(-n3nc(cc3C)C)cc2)cc1

InChI:

InChI=1/C22H23N3O4/c1-4-28-20-11-7-18(8-12-20)23-21(26)14-29-22(27)17-5-9-19(10-6-17)25-16(3)13-15(2)24-25/h5-13H,4,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.912 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.92132	SlogP: 3.68334	Reactive groups: 0

Topological Properties
Globularity: 0.0134044	Sterimol/B1: 2.46979	Sterimol/B2: 3.21191	Sterimol/B3: 3.57753
Sterimol/B4: 7.46598	Sterimol/L: 24.4007

Surface and Volume Properties
Accessible surface: 726.674	Positive charged surface: 449.725	Negative charged surface: 276.949	Volume: 376.75
Hydrophobic surface: 591.037	Hydrophilic surface: 135.637

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.