MMsINC Database Search


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

MMsINC code: MMs01751311

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H23NO3/c1-20(2,3)21(14-15-7-5-4-6-8-15)19(22)16-9-10-17-18(13-16)24-12-11-23-17/h4-10,13H,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=328.817 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.42415	SlogP: 4.1651	Reactive groups: 0

Topological Properties
Globularity: 0.0612377	Sterimol/B1: 2.97716	Sterimol/B2: 3.22211	Sterimol/B3: 4.23164
Sterimol/B4: 7.36832	Sterimol/L: 16.4025

Surface and Volume Properties
Accessible surface: 549.938	Positive charged surface: 365.805	Negative charged surface: 184.132	Volume: 318
Hydrophobic surface: 462.624	Hydrophilic surface: 87.314

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: no related molecules available.