MMsINC Database Search


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MMsINC code: MMs00874891

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)C(OCC)=O)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H23N3O4/c1-5-31-23(29)17-10-12-18(13-11-17)27-14-19-20(22(28)26(4)24(30)25(19)3)21(27)16-8-6-15(2)7-9-16/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.553 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -5.46505	SlogP: 4.27122	Reactive groups: 0

Topological Properties
Globularity: 0.0463177	Sterimol/B1: 2.49844	Sterimol/B2: 4.61696	Sterimol/B3: 5.20249
Sterimol/B4: 7.91385	Sterimol/L: 19.1014

Surface and Volume Properties
Accessible surface: 693.363	Positive charged surface: 475.406	Negative charged surface: 217.958	Volume: 401
Hydrophobic surface: 559.184	Hydrophilic surface: 134.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.