MMsINC Database Search


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

MMsINC code: MMs02363950

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCN(CC1)C(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-16(20(22)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)21-12-14-23-15-13-21/h2-11,16,19H,12-15H2,1H3/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.014 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.73075	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.124839	Sterimol/B1: 2.03114	Sterimol/B2: 5.15853	Sterimol/B3: 5.70439
Sterimol/B4: 6.53864	Sterimol/L: 14.7493

Surface and Volume Properties
Accessible surface: 545.634	Positive charged surface: 370.191	Negative charged surface: 175.443	Volume: 317.75
Hydrophobic surface: 505.235	Hydrophilic surface: 40.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02363951
NCID-ZINC01754554