MMsINC Database Search


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MMsINC code: MMs01780600

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C21H25N3O4/c1-13(2)24-16-9-7-6-8-15(16)23-19(24)12-22-21(25)14-10-17(26-3)20(28-5)18(11-14)27-4/h6-11,13H,12H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4197 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.25	SlogP: 3.9349	Reactive groups: 0

Topological Properties
Globularity: 0.113908	Sterimol/B1: 2.30139	Sterimol/B2: 3.02918	Sterimol/B3: 6.67867
Sterimol/B4: 8.07751	Sterimol/L: 17.1754

Surface and Volume Properties
Accessible surface: 676.795	Positive charged surface: 485.945	Negative charged surface: 190.85	Volume: 371
Hydrophobic surface: 546.946	Hydrophilic surface: 129.849

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.