MMsINC Database Search


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

MMsINC code: MMs01082906

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

OC(CNC(C)C)Cn1c(ccc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H26N2O/c1-17(2)23-15-20(25)16-24-21(18-9-5-3-6-10-18)13-14-22(24)19-11-7-4-8-12-19/h3-14,17,20,23,25H,15-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.766 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.73129	SlogP: 4.4474	Reactive groups: 0

Topological Properties
Globularity: 0.095069	Sterimol/B1: 3.25348	Sterimol/B2: 3.91552	Sterimol/B3: 5.67548
Sterimol/B4: 8.41463	Sterimol/L: 14.2773

Surface and Volume Properties
Accessible surface: 612.615	Positive charged surface: 370.081	Negative charged surface: 242.534	Volume: 356
Hydrophobic surface: 537.456	Hydrophilic surface: 75.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01082907
CHEMSTAR-ZINC03073615