MMsINC Database Search


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MMsINC code: MMs01024995

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(CC)c1cc(ccc1OC)CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C22H26N2O5/c1-5-29-20-10-14(6-9-19(20)28-4)12-23-13-17-16-8-7-15(27-3)11-18(16)24(2)21(17)22(25)26/h6-11,23H,5,12-13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8157 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -3.67786	SlogP: 4.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0783872	Sterimol/B1: 2.71121	Sterimol/B2: 3.94497	Sterimol/B3: 5.13014
Sterimol/B4: 8.29168	Sterimol/L: 17.8849

Surface and Volume Properties
Accessible surface: 711.29	Positive charged surface: 533.833	Negative charged surface: 172.349	Volume: 385.375
Hydrophobic surface: 558.616	Hydrophilic surface: 152.674

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.