MMsINC Database Search


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

MMsINC code: MMs03950550

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O(C(=O)C12C(CCCC1)CN(C2)Cc1ccccc1)C

InChI:

InChI=1/C17H23NO2/c1-20-16(19)17-10-6-5-9-15(17)12-18(13-17)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8027 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.10353	SlogP: 3.1182	Reactive groups: 0

Topological Properties
Globularity: 0.157567	Sterimol/B1: 2.115	Sterimol/B2: 3.63223	Sterimol/B3: 3.82325
Sterimol/B4: 9.02248	Sterimol/L: 13.4609

Surface and Volume Properties
Accessible surface: 511.056	Positive charged surface: 381.045	Negative charged surface: 130.01	Volume: 283.375
Hydrophobic surface: 484.531	Hydrophilic surface: 26.525

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

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

MMs03950551
TYGER-ZINC04203341