MMsINC Database Search


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MMsINC code: MMs03513489

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H23N3O5/c1-4-30-22(27)17-14-23-25(16-8-6-5-7-9-16)21(17)24-20(26)13-15-10-11-18(28-2)19(12-15)29-3/h5-12,14H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.161 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.69121	SlogP: 3.24737	Reactive groups: 0

Topological Properties
Globularity: 0.0846661	Sterimol/B1: 3.63032	Sterimol/B2: 4.39919	Sterimol/B3: 4.77078
Sterimol/B4: 8.30939	Sterimol/L: 18.7741

Surface and Volume Properties
Accessible surface: 697.664	Positive charged surface: 510.204	Negative charged surface: 187.46	Volume: 389.625
Hydrophobic surface: 587.32	Hydrophilic surface: 110.344

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.