MMsINC Database Search


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MMsINC code: MMs01140144

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H25N3O4/c1-14(2)23-22(26)20-13-19(18-11-10-17(28-4)12-21(18)29-5)24-25(20)15-6-8-16(27-3)9-7-15/h6-14H,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.697 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -5.03858	SlogP: 3.7033	Reactive groups: 0

Topological Properties
Globularity: 0.0356915	Sterimol/B1: 2.20162	Sterimol/B2: 2.51003	Sterimol/B3: 4.13641
Sterimol/B4: 12.1333	Sterimol/L: 18.3483

Surface and Volume Properties
Accessible surface: 700.482	Positive charged surface: 506.848	Negative charged surface: 193.633	Volume: 384.625
Hydrophobic surface: 593.79	Hydrophilic surface: 106.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.