MMsINC Database Search


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MMsINC code: MMs01717931

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1C(=O)NC(CC)(C)C)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H26N2O4/c1-5-23(3,4)24-20(26)18-13-15(11-12-19(18)29-6-2)14-25-21(27)16-9-7-8-10-17(16)22(25)28/h7-13H,5-6,14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6887 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.40975	SlogP: 4.0663	Reactive groups: 0

Topological Properties
Globularity: 0.119573	Sterimol/B1: 2.5292	Sterimol/B2: 3.8221	Sterimol/B3: 4.4996
Sterimol/B4: 11.5025	Sterimol/L: 16.0928

Surface and Volume Properties
Accessible surface: 686.535	Positive charged surface: 436.817	Negative charged surface: 249.718	Volume: 389.125
Hydrophobic surface: 518.301	Hydrophilic surface: 168.234

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.