MMsINC Database Search


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MMsINC code: MMs01833109

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CC(C)C

InChI:

InChI=1/C24H28N2O4/c1-15(2)13-26(24(28)18-8-9-21(29-4)22(12-18)30-5)14-19-11-17-7-6-16(3)10-20(17)25-23(19)27/h6-12,15H,13-14H2,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.997 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -5.36469	SlogP: 4.14612	Reactive groups: 0

Topological Properties
Globularity: 0.0888208	Sterimol/B1: 2.55286	Sterimol/B2: 5.29287	Sterimol/B3: 6.00679
Sterimol/B4: 7.68498	Sterimol/L: 18.7197

Surface and Volume Properties
Accessible surface: 690.867	Positive charged surface: 487.822	Negative charged surface: 203.045	Volume: 403
Hydrophobic surface: 561.193	Hydrophilic surface: 129.674

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.