MMsINC Database Search


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MMsINC code: MMs01597569

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C22H23N3O4/c1-4-28-19-13-9-8-12-18(19)23-20(26)14-29-22(27)21-15(2)24-25(16(21)3)17-10-6-5-7-11-17/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)=124.96 kcal/mol

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

Topological Properties
Globularity: 0.0763137	Sterimol/B1: 2.1893	Sterimol/B2: 4.29365	Sterimol/B3: 4.57803
Sterimol/B4: 7.89409	Sterimol/L: 20.2759

Surface and Volume Properties
Accessible surface: 714.409	Positive charged surface: 433.529	Negative charged surface: 280.88	Volume: 380
Hydrophobic surface: 597.099	Hydrophilic surface: 117.31

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.