MMsINC Database Search


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MMsINC code: MMs01594393

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1ccccc1CN(C(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)C

InChI:

InChI=1/C22H25N3O4/c1-15-9-11-17(12-10-15)22(2)20(27)25(21(28)23-22)14-19(26)24(3)13-16-7-5-6-8-18(16)29-4/h5-12H,13-14H2,1-4H3,(H,23,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9205 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.48838	SlogP: 3.00712	Reactive groups: 0

Topological Properties
Globularity: 0.0577223	Sterimol/B1: 2.96479	Sterimol/B2: 3.2985	Sterimol/B3: 4.65268
Sterimol/B4: 6.48041	Sterimol/L: 19.352

Surface and Volume Properties
Accessible surface: 673.71	Positive charged surface: 442.49	Negative charged surface: 231.221	Volume: 381.25
Hydrophobic surface: 545.707	Hydrophilic surface: 128.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.