MMsINC Database Search


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MMsINC code: MMs01024741

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc2n(Cc3ccccc3C)c(C(O)=O)c(c2cc1)CNCCOC

InChI:

InChI=1/C22H26N2O4/c1-15-6-4-5-7-16(15)14-24-20-12-17(28-3)8-9-18(20)19(21(24)22(25)26)13-23-10-11-27-2/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,25,26)

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: 382.46 g/mol	logS: -3.86645	SlogP: 3.97362	Reactive groups: 0

Topological Properties
Globularity: 0.199462	Sterimol/B1: 4.09921	Sterimol/B2: 4.81543	Sterimol/B3: 5.11014
Sterimol/B4: 7.86908	Sterimol/L: 14.9941

Surface and Volume Properties
Accessible surface: 660.793	Positive charged surface: 481.648	Negative charged surface: 174	Volume: 377.625
Hydrophobic surface: 549.844	Hydrophilic surface: 110.949

Pharmacophoric Properties
Hydrogen bond donors: 3	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.