MMsINC Database Search


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

MMsINC code: MMs00593878

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

o1c2c(cc1C(=O)NCC1(CCOCC1)c1ccccc1)cccc2

InChI:

InChI=1/C21H21NO3/c23-20(19-14-16-6-4-5-9-18(16)25-19)22-15-21(10-12-24-13-11-21)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.582 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.40277	SlogP: 3.911	Reactive groups: 0

Topological Properties
Globularity: 0.125437	Sterimol/B1: 2.54237	Sterimol/B2: 3.49393	Sterimol/B3: 4.82138
Sterimol/B4: 8.13207	Sterimol/L: 15.9467

Surface and Volume Properties
Accessible surface: 589.254	Positive charged surface: 370.759	Negative charged surface: 213.081	Volume: 329.5
Hydrophobic surface: 534.262	Hydrophilic surface: 54.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.