MMsINC Database Search


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MMsINC code: MMs01388277

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NCC(C)C

InChI:

InChI=1/C21H24N2O4/c1-15(2)12-22-19(24)14-27-20(25)13-23-21(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8362 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.26888	SlogP: 2.3988	Reactive groups: 1

Topological Properties
Globularity: 0.00669378	Sterimol/B1: 2.37417	Sterimol/B2: 3.34671	Sterimol/B3: 3.71193
Sterimol/B4: 6.59333	Sterimol/L: 24.3575

Surface and Volume Properties
Accessible surface: 702.957	Positive charged surface: 418.62	Negative charged surface: 272.602	Volume: 363.25
Hydrophobic surface: 523.219	Hydrophilic surface: 179.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.