MMsINC Database Search


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MMsINC code: MMs00669803

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1CCN(CC1)C(=O)COc1c(cc(NC(=O)c2ccc(cc2)C)cc1C)C

InChI:

InChI=1/C22H26N2O4/c1-15-4-6-18(7-5-15)22(26)23-19-12-16(2)21(17(3)13-19)28-14-20(25)24-8-10-27-11-9-24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.307 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.55817	SlogP: 3.10176	Reactive groups: 0

Topological Properties
Globularity: 0.0390318	Sterimol/B1: 3.41929	Sterimol/B2: 3.52639	Sterimol/B3: 4.84234
Sterimol/B4: 6.18848	Sterimol/L: 21.6589

Surface and Volume Properties
Accessible surface: 686.805	Positive charged surface: 460.479	Negative charged surface: 226.326	Volume: 378
Hydrophobic surface: 603.976	Hydrophilic surface: 82.829

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.