MMsINC Database Search


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

MMsINC code: MMs00291005

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

OC(c1ccccc1)(c1ccccc1)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H22N2O/c1-2-17-25-21-16-10-9-15-20(21)24-22(25)23(26,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,26H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6923 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.36621	SlogP: 5.3084	Reactive groups: 0

Topological Properties
Globularity: 0.353152	Sterimol/B1: 2.41313	Sterimol/B2: 2.75078	Sterimol/B3: 7.27887
Sterimol/B4: 9.05736	Sterimol/L: 13.3991

Surface and Volume Properties
Accessible surface: 596.739	Positive charged surface: 353.289	Negative charged surface: 243.45	Volume: 349.625
Hydrophobic surface: 554.922	Hydrophilic surface: 41.817

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.