MMsINC Database Search


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

MMsINC code: MMs01739045

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(=O)c1c2c(n(c1)Cc1ccccc1)cccc2)CCN(C)C

InChI:

InChI=1/C20H22N2O2/c1-21(2)12-13-24-20(23)18-15-22(14-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19/h3-11,15H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0123 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.61631	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0845728	Sterimol/B1: 2.02622	Sterimol/B2: 5.33338	Sterimol/B3: 5.44536
Sterimol/B4: 7.01952	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 615.417	Positive charged surface: 419.978	Negative charged surface: 189.768	Volume: 331.625
Hydrophobic surface: 557.094	Hydrophilic surface: 58.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01739046
IBS-ZINC00493992