MMsINC Database Search


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MMsINC code: MMs01597601

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1

InChI:

InChI=1/C22H23N3O4/c1-4-28-19-12-10-17(11-13-19)23-20(26)14-29-22(27)21-15(2)24-25(16(21)3)18-8-6-5-7-9-18/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)=119.733 kcal/mol

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

Topological Properties
Globularity: 0.0599893	Sterimol/B1: 2.83736	Sterimol/B2: 3.5512	Sterimol/B3: 4.79499
Sterimol/B4: 7.00198	Sterimol/L: 22.3766

Surface and Volume Properties
Accessible surface: 726.792	Positive charged surface: 434.482	Negative charged surface: 292.311	Volume: 381.375
Hydrophobic surface: 597.992	Hydrophilic surface: 128.8

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.