MMsINC Database Search


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

MMsINC code: MMs01229079

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CC(=O)NC1CCCc2c1cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C20H23NO2/c1-14-10-11-19(15(2)12-14)23-13-20(22)21-18-9-5-7-16-6-3-4-8-17(16)18/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8988 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.91098	SlogP: 3.97151	Reactive groups: 0

Topological Properties
Globularity: 0.0659655	Sterimol/B1: 2.54123	Sterimol/B2: 3.83502	Sterimol/B3: 5.15151
Sterimol/B4: 5.56414	Sterimol/L: 17.4157

Surface and Volume Properties
Accessible surface: 593.081	Positive charged surface: 383.692	Negative charged surface: 209.389	Volume: 317.5
Hydrophobic surface: 553.156	Hydrophilic surface: 39.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.