MMsINC Database Search


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

MMsINC code: MMs01882470

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

OC(=O)CCCc1c2cc(ccc2[nH]c1-c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C22H20N2O2/c1-14-9-11-19-17(13-14)16(6-4-8-21(25)26)22(24-19)20-12-10-15-5-2-3-7-18(15)23-20/h2-3,5,7,9-13,24H,4,6,8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3892 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.21578	SlogP: 5.09879	Reactive groups: 0

Topological Properties
Globularity: 0.0768325	Sterimol/B1: 2.93844	Sterimol/B2: 4.72384	Sterimol/B3: 5.27852
Sterimol/B4: 7.08703	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 611.903	Positive charged surface: 350.867	Negative charged surface: 251.617	Volume: 339.25
Hydrophobic surface: 477.551	Hydrophilic surface: 134.352

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01882471
IBS-ZINC04227989