MMsINC Database Search


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MMsINC code: MMs00361800

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CN1CCN(CC1)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H28N2O5/c1-26-18-7-5-6-17(14-18)22(25)24-10-8-23(9-11-24)15-16-12-19(27-2)21(29-4)20(13-16)28-3/h5-7,12-14H,8-11,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.808 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.44117	SlogP: 2.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0364519	Sterimol/B1: 3.58721	Sterimol/B2: 3.65597	Sterimol/B3: 3.83539
Sterimol/B4: 7.98137	Sterimol/L: 19.794

Surface and Volume Properties
Accessible surface: 700.712	Positive charged surface: 573.709	Negative charged surface: 127.003	Volume: 391.375
Hydrophobic surface: 628.948	Hydrophilic surface: 71.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs00361801
ASINEX-ZINC04700820