MMsINC Database Search


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

MMsINC code: MMs01904132

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCC(CC1)(C(=O)N(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-2-21(18-11-7-4-8-12-18)19(22)20(13-15-23-16-14-20)17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.212 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.0817	SlogP: 3.7879	Reactive groups: 0

Topological Properties
Globularity: 0.347327	Sterimol/B1: 2.24102	Sterimol/B2: 5.04224	Sterimol/B3: 5.97597
Sterimol/B4: 6.93134	Sterimol/L: 12.8387

Surface and Volume Properties
Accessible surface: 522.166	Positive charged surface: 333.201	Negative charged surface: 188.964	Volume: 313.5
Hydrophobic surface: 484.398	Hydrophilic surface: 37.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.