MMsINC Database Search


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MMsINC code: MMs02088572

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C24H25N3O4/c1-5-31-24(30)19-15(2)25-21(20(19)16-9-7-6-8-10-16)22(28)23(29)26-17-11-13-18(14-12-17)27(3)4/h6-14,25H,5H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.301 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -5.65848	SlogP: 4.05422	Reactive groups: 0

Topological Properties
Globularity: 0.0381195	Sterimol/B1: 2.0573	Sterimol/B2: 3.8378	Sterimol/B3: 5.34483
Sterimol/B4: 8.19988	Sterimol/L: 20.9543

Surface and Volume Properties
Accessible surface: 739.351	Positive charged surface: 494.833	Negative charged surface: 244.518	Volume: 408.875
Hydrophobic surface: 601.008	Hydrophilic surface: 138.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.