MMsINC Database Search


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MMsINC code: MMs00999420

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc(Nc2cc(OC)c(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O4/c1-28-19-11-9-15(13-21(19)30-3)23-26-18-8-6-5-7-17(18)24(27-23)25-16-10-12-20(29-2)22(14-16)31-4/h5-14H,1-4H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.465 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.95318	SlogP: 5.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0535565	Sterimol/B1: 2.30045	Sterimol/B2: 3.45949	Sterimol/B3: 4.2639
Sterimol/B4: 13.0286	Sterimol/L: 17.4374

Surface and Volume Properties
Accessible surface: 709.958	Positive charged surface: 523.45	Negative charged surface: 174.887	Volume: 398
Hydrophobic surface: 630.378	Hydrophilic surface: 79.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.