MMsINC Database Search


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MMsINC code: MMs01404037

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C22H20N2O6/c1-13-9-14(2)24(23-13)18-7-5-15(6-8-18)22(27)30-19-11-16(20(25)28-3)10-17(12-19)21(26)29-4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.084 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.04309	SlogP: 3.28154	Reactive groups: 0

Topological Properties
Globularity: 0.0500005	Sterimol/B1: 2.31569	Sterimol/B2: 5.91869	Sterimol/B3: 6.25475
Sterimol/B4: 8.10573	Sterimol/L: 19.1941

Surface and Volume Properties
Accessible surface: 724.021	Positive charged surface: 465.855	Negative charged surface: 258.166	Volume: 381.25
Hydrophobic surface: 593.845	Hydrophilic surface: 130.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.