MMsINC Database Search


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

MMsINC code: MMs00210242

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O1CCC(CC1(C)C)(CC(=O)Nc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C23H29NO2/c1-17-9-11-19(12-10-17)23(13-14-26-22(3,4)16-23)15-21(25)24-20-8-6-5-7-18(20)2/h5-12H,13-16H2,1-4H3,(H,24,25)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.51 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -5.03121	SlogP: 5.15904	Reactive groups: 0

Topological Properties
Globularity: 0.214902	Sterimol/B1: 2.11011	Sterimol/B2: 3.93321	Sterimol/B3: 4.4259
Sterimol/B4: 9.5667	Sterimol/L: 14.6337

Surface and Volume Properties
Accessible surface: 611.196	Positive charged surface: 400.424	Negative charged surface: 210.773	Volume: 363.25
Hydrophobic surface: 561.839	Hydrophilic surface: 49.357

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.