MMsINC Database Search


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MMsINC code: MMs01085381

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccccc1C(OC(C)C)=O

InChI:

InChI=1/C22H26N2O4/c1-14(2)28-22(26)18-7-5-6-8-21(18)27-12-17(25)11-24-13-23-19-9-15(3)16(4)10-20(19)24/h5-10,13-14,17,25H,11-12H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.639 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.32476	SlogP: 3.92464	Reactive groups: 0

Topological Properties
Globularity: 0.116857	Sterimol/B1: 3.8017	Sterimol/B2: 3.98543	Sterimol/B3: 5.61336
Sterimol/B4: 8.23317	Sterimol/L: 17.6302

Surface and Volume Properties
Accessible surface: 701.867	Positive charged surface: 460.191	Negative charged surface: 241.676	Volume: 379.875
Hydrophobic surface: 572.777	Hydrophilic surface: 129.09

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.