MMsINC Database Search


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MMsINC code: MMs00859928

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1cc(Nc2c3cc(OCC)ccc3ncc2C(OCC)=O)ccc1OC

InChI:

InChI=1/C22H24N2O5/c1-5-28-15-8-9-18-16(12-15)21(17(13-23-18)22(25)29-6-2)24-14-7-10-19(26-3)20(11-14)27-4/h7-13H,5-6H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.332 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.78103	SlogP: 4.571	Reactive groups: 0

Topological Properties
Globularity: 0.179736	Sterimol/B1: 4.03494	Sterimol/B2: 5.50681	Sterimol/B3: 5.66443
Sterimol/B4: 7.13201	Sterimol/L: 17.8847

Surface and Volume Properties
Accessible surface: 704.424	Positive charged surface: 542.099	Negative charged surface: 159.052	Volume: 382
Hydrophobic surface: 575.139	Hydrophilic surface: 129.285

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.