MMsINC Database Search


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MMsINC code: MMs00249285

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)C

InChI:

InChI=1/C22H24N2O4/c1-4-28-19-9-10-20-17(12-19)11-18(22(26)23-20)14-24(15(2)25)13-16-7-5-6-8-21(16)27-3/h5-12H,4,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8656 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.49459	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.037817	Sterimol/B1: 3.31998	Sterimol/B2: 3.39068	Sterimol/B3: 3.49796
Sterimol/B4: 5.90604	Sterimol/L: 19.9257

Surface and Volume Properties
Accessible surface: 644.964	Positive charged surface: 443.457	Negative charged surface: 201.507	Volume: 370.5
Hydrophobic surface: 529.376	Hydrophilic surface: 115.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.