MMsINC Database Search


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

MMsINC code: MMs00269234

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1C1CC1)cccc2)c1ccccc1OC

InChI:

InChI=1/C20H22N2O2/c1-23-18-9-4-5-10-19(18)24-14-6-13-22-17-8-3-2-7-16(17)21-20(22)15-11-12-15/h2-5,7-10,15H,6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8494 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.08925	SlogP: 4.6578	Reactive groups: 0

Topological Properties
Globularity: 0.122372	Sterimol/B1: 2.51909	Sterimol/B2: 5.62693	Sterimol/B3: 6.29291
Sterimol/B4: 7.4714	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 621.766	Positive charged surface: 417.158	Negative charged surface: 204.609	Volume: 330.25
Hydrophobic surface: 552.889	Hydrophilic surface: 68.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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.