MMsINC Database Search


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

MMsINC code: MMs01872145

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

OCC(Nc1c2c(nc3c1cccc3)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H20N2O/c25-15-17(14-16-8-2-1-3-9-16)23-22-18-10-4-6-12-20(18)24-21-13-7-5-11-19(21)22/h1-13,17,25H,14-15H2,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.294 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.24339	SlogP: 4.40347	Reactive groups: 0

Topological Properties
Globularity: 0.176021	Sterimol/B1: 3.24016	Sterimol/B2: 5.63981	Sterimol/B3: 5.81626
Sterimol/B4: 5.92834	Sterimol/L: 14.3916

Surface and Volume Properties
Accessible surface: 540.054	Positive charged surface: 334.822	Negative charged surface: 200.543	Volume: 329.875
Hydrophobic surface: 470.537	Hydrophilic surface: 69.517

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: no related molecules available.