MMsINC Database Search


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MMsINC code: MMs02823002

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CCCC1(CCCOc2ccccc2)C(=O)NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c25-19-22(20(26)24-21(27)23-19,13-7-15-28-17-9-3-1-4-10-17)14-8-16-29-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1888 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.65535	SlogP: 3.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0239368	Sterimol/B1: 3.29082	Sterimol/B2: 4.04761	Sterimol/B3: 4.18256
Sterimol/B4: 7.81791	Sterimol/L: 21.9462

Surface and Volume Properties
Accessible surface: 695.949	Positive charged surface: 400.56	Negative charged surface: 295.389	Volume: 375.625
Hydrophobic surface: 528.458	Hydrophilic surface: 167.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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.