MMsINC Database Search


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

MMsINC code: MMs00792694

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H23NO2/c22-20(21-18-11-5-2-6-12-18)17-10-7-13-19(14-17)23-15-16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7389 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.82043	SlogP: 4.5945	Reactive groups: 0

Topological Properties
Globularity: 0.0393555	Sterimol/B1: 2.3836	Sterimol/B2: 3.51593	Sterimol/B3: 3.87849
Sterimol/B4: 6.73792	Sterimol/L: 19.5304

Surface and Volume Properties
Accessible surface: 609.176	Positive charged surface: 389.054	Negative charged surface: 220.123	Volume: 320.875
Hydrophobic surface: 564.024	Hydrophilic surface: 45.152

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.