MMsINC Database Search


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MMsINC code: MMs00407706

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1nc2c(n1CC=C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.241 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.15328	SlogP: 3.48697	Reactive groups: 0

Topological Properties
Globularity: 0.0862208	Sterimol/B1: 2.15789	Sterimol/B2: 3.8268	Sterimol/B3: 6.13351
Sterimol/B4: 9.31899	Sterimol/L: 20.026

Surface and Volume Properties
Accessible surface: 707.832	Positive charged surface: 507.958	Negative charged surface: 199.875	Volume: 386.875
Hydrophobic surface: 568.056	Hydrophilic surface: 139.776

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.