MMsINC Database Search


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MMsINC code: MMs01803446

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCc2ccccc2)cc1O)N)c1ccccc1OC

InChI:

InChI=1/C24H21N3O4/c1-29-20-9-5-6-10-21(20)31-22-14-26-24(25)27-23(22)18-12-11-17(13-19(18)28)30-15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.532 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -6.29496	SlogP: 5.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0936808	Sterimol/B1: 2.42037	Sterimol/B2: 3.07994	Sterimol/B3: 7.35441
Sterimol/B4: 8.97741	Sterimol/L: 18.4916

Surface and Volume Properties
Accessible surface: 723.337	Positive charged surface: 470.794	Negative charged surface: 248.962	Volume: 392.375
Hydrophobic surface: 566.648	Hydrophilic surface: 156.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.