MMsINC Database Search


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MMsINC code: MMs00983933

Type: Neutral
Formula: C₂₃H₃₂N₂O₄

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)NCCCOC(C)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C23H32N2O4/c1-6-28-23(27)21-17(4)22(19-11-8-7-9-12-19)25(18(21)5)15-20(26)24-13-10-14-29-16(2)3/h7-9,11-12,16H,6,10,13-15H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.207 kcal/mol

Physical Properties
Molecular Weight: 400.519 g/mol	logS: -4.47149	SlogP: 4.14634	Reactive groups: 0

Topological Properties
Globularity: 0.0630776	Sterimol/B1: 2.13431	Sterimol/B2: 2.38264	Sterimol/B3: 6.409
Sterimol/B4: 11.5957	Sterimol/L: 19.6453

Surface and Volume Properties
Accessible surface: 764.684	Positive charged surface: 514.831	Negative charged surface: 249.852	Volume: 412.875
Hydrophobic surface: 621.865	Hydrophilic surface: 142.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.