MMsINC Database Search


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MMsINC code: MMs01523230

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C)c1cc2c(cc1C(=O)NCCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H21NO3/c1-24-18-9-7-15(8-10-18)11-12-22-21(23)19-13-16-5-3-4-6-17(16)14-20(19)25-2/h3-10,13-14H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.312 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.33902	SlogP: 3.82947	Reactive groups: 0

Topological Properties
Globularity: 0.0305686	Sterimol/B1: 2.5683	Sterimol/B2: 4.7856	Sterimol/B3: 5.74107
Sterimol/B4: 5.84298	Sterimol/L: 20.2859

Surface and Volume Properties
Accessible surface: 634.702	Positive charged surface: 424.145	Negative charged surface: 199.234	Volume: 335
Hydrophobic surface: 581.153	Hydrophilic surface: 53.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.