MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03336380

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN(CC)CC)=C(O)C(C)=C1c1ccccc1

InChI:

InChI=1/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-19(24)14(3)20(25-21(16)17)15-9-7-6-8-10-15/h6-12,24H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.309 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.74544	SlogP: 3.9947	Reactive groups: 1

Topological Properties
Globularity: 0.115255	Sterimol/B1: 2.21245	Sterimol/B2: 4.61484	Sterimol/B3: 5.32323
Sterimol/B4: 7.11304	Sterimol/L: 13.5337

Surface and Volume Properties
Accessible surface: 572.035	Positive charged surface: 364.757	Negative charged surface: 201.871	Volume: 337.625
Hydrophobic surface: 467.802	Hydrophilic surface: 104.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03336381
PUBCHEM-ZINC05650174