MMsINC Database Search


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

MMsINC code: MMs01179969

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C22H22N2O3/c1-15(2)24(14-16-11-17-5-3-4-6-19(17)23-13-16)22(25)18-7-8-20-21(12-18)27-10-9-26-20/h3-8,11-13,15H,9-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=283.649 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.68548	SlogP: 4.3232	Reactive groups: 0

Topological Properties
Globularity: 0.152671	Sterimol/B1: 2.24378	Sterimol/B2: 3.98752	Sterimol/B3: 4.45731
Sterimol/B4: 9.24355	Sterimol/L: 14.4582

Surface and Volume Properties
Accessible surface: 591.806	Positive charged surface: 392.997	Negative charged surface: 194.035	Volume: 348.25
Hydrophobic surface: 484.37	Hydrophilic surface: 107.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.