MMsINC Database Search


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MMsINC code: MMs01704772

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(C(=O)c1cc2nc(C)c(nc2cc1)C)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C

InChI:

InChI=1/C22H23N3O5/c1-6-29-22(28)20-14(5)23-13(4)19(20)18(26)10-30-21(27)15-7-8-16-17(9-15)25-12(3)11(2)24-16/h7-9,23H,6,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.567 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -3.57078	SlogP: 3.40798	Reactive groups: 0

Topological Properties
Globularity: 0.0443754	Sterimol/B1: 2.46297	Sterimol/B2: 3.74031	Sterimol/B3: 4.34189
Sterimol/B4: 10.4384	Sterimol/L: 20.3874

Surface and Volume Properties
Accessible surface: 726.217	Positive charged surface: 441.847	Negative charged surface: 284.37	Volume: 389
Hydrophobic surface: 532.987	Hydrophilic surface: 193.23

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.