MMsINC Database Search


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MMsINC code: MMs00348682

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C(=O)C(C)(C)C)c1cc(O)c(cc1CC)C(=O)Cc1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.492 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.93726	SlogP: 4.57734	Reactive groups: 0

Topological Properties
Globularity: 0.0559923	Sterimol/B1: 2.24657	Sterimol/B2: 3.8217	Sterimol/B3: 4.18841
Sterimol/B4: 6.96375	Sterimol/L: 20.1083

Surface and Volume Properties
Accessible surface: 680.09	Positive charged surface: 442.513	Negative charged surface: 237.577	Volume: 389.875
Hydrophobic surface: 507.88	Hydrophilic surface: 172.21

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.