MMsINC Database Search


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MMsINC code: MMs01436173

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C21H24N2O5/c1-3-15-9-11-16(12-10-15)23-19(24)14-28-20(25)13-22-21(26)17-7-5-6-8-18(17)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.657 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.30234	SlogP: 2.55937	Reactive groups: 1

Topological Properties
Globularity: 0.0101628	Sterimol/B1: 2.3857	Sterimol/B2: 3.91996	Sterimol/B3: 4.49732
Sterimol/B4: 6.25911	Sterimol/L: 22.7767

Surface and Volume Properties
Accessible surface: 725.911	Positive charged surface: 473.503	Negative charged surface: 252.408	Volume: 371.375
Hydrophobic surface: 541.505	Hydrophilic surface: 184.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.