MMsINC Database Search


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MMsINC code: MMs02004545

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C24H23N3O4/c28-22(25-11-13-31-14-12-25)16-26-15-19(18-6-2-4-8-21(18)26)23(29)24(30)27-10-9-17-5-1-3-7-20(17)27/h1-8,15H,9-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.65 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -4.30607	SlogP: 2.53847	Reactive groups: 0

Topological Properties
Globularity: 0.0431074	Sterimol/B1: 2.73132	Sterimol/B2: 3.03867	Sterimol/B3: 4.1153
Sterimol/B4: 10.7653	Sterimol/L: 17.4813

Surface and Volume Properties
Accessible surface: 683.023	Positive charged surface: 458.713	Negative charged surface: 218.989	Volume: 393.875
Hydrophobic surface: 596.373	Hydrophilic surface: 86.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.