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MMsINC code: MMs00346689

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCOc1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2O5/c1-25-17-12-15(13-18(26-2)20(17)27-3)21(24)23-10-11-28-16-8-4-6-14-7-5-9-22-19(14)16/h4-9,12-13H,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.86 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.11541	SlogP: 3.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0844275	Sterimol/B1: 3.37593	Sterimol/B2: 3.80186	Sterimol/B3: 5.30818
Sterimol/B4: 6.68471	Sterimol/L: 17.6694

Surface and Volume Properties
Accessible surface: 686.254	Positive charged surface: 517.164	Negative charged surface: 163.612	Volume: 361.125
Hydrophobic surface: 606.2	Hydrophilic surface: 80.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.