MMsINC Database Search


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MMsINC code: MMs00222684

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(C)c1ccccc1C(=O)Nc1nc2c(n1CCOc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C24H23N3O4/c1-29-17-11-13-18(14-12-17)31-16-15-27-21-9-5-4-8-20(21)25-24(27)26-23(28)19-7-3-6-10-22(19)30-2/h3-14H,15-16H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.434 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.2158	SlogP: 4.6512	Reactive groups: 0

Topological Properties
Globularity: 0.111082	Sterimol/B1: 1.969	Sterimol/B2: 3.6696	Sterimol/B3: 6.63307
Sterimol/B4: 11.1129	Sterimol/L: 17.9023

Surface and Volume Properties
Accessible surface: 728.443	Positive charged surface: 481.141	Negative charged surface: 247.303	Volume: 398.25
Hydrophobic surface: 652.114	Hydrophilic surface: 76.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.