MMsINC Database Search


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

MMsINC code: MMs02854163

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(cc(cc2)CN2CCOCC2)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-15-20(23)18-13-16(14-22-9-11-24-12-10-22)7-8-19(18)25-21(15)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.025 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.72837	SlogP: 3.7915	Reactive groups: 1

Topological Properties
Globularity: 0.0573962	Sterimol/B1: 2.39192	Sterimol/B2: 2.79276	Sterimol/B3: 4.54047
Sterimol/B4: 6.62664	Sterimol/L: 18.2088

Surface and Volume Properties
Accessible surface: 595.84	Positive charged surface: 406.668	Negative charged surface: 189.172	Volume: 329
Hydrophobic surface: 538.721	Hydrophilic surface: 57.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02854164
PUBCHEM-ZINC02018529