MMsINC Database Search


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

MMsINC code: MMs01627623

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CC(=O)NCC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C#N

InChI:

InChI=1/C20H24N2O2/c21-11-14-1-3-18(4-2-14)24-12-19(23)22-13-20-8-15-5-16(9-20)7-17(6-15)10-20/h1-4,15-17H,5-10,12-13H2,(H,22,23)/t15-,16+,17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2556 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.67648	SlogP: 3.26968	Reactive groups: 0

Topological Properties
Globularity: 0.0488272	Sterimol/B1: 3.50504	Sterimol/B2: 3.62343	Sterimol/B3: 3.62604
Sterimol/B4: 4.83304	Sterimol/L: 18.8224

Surface and Volume Properties
Accessible surface: 586.577	Positive charged surface: 397.31	Negative charged surface: 189.267	Volume: 322.875
Hydrophobic surface: 462.314	Hydrophilic surface: 124.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.