MMsINC Database Search


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

MMsINC code: MMs00326588

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C22H28N2O3/c1-4-17-5-7-18(8-6-17)16-23-11-13-24(14-12-23)22(25)19-9-10-20(26-2)21(15-19)27-3/h5-10,15H,4,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.16 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.32955	SlogP: 3.49057	Reactive groups: 0

Topological Properties
Globularity: 0.0429386	Sterimol/B1: 3.57576	Sterimol/B2: 3.76603	Sterimol/B3: 4.45017
Sterimol/B4: 5.54434	Sterimol/L: 21.5844

Surface and Volume Properties
Accessible surface: 661.942	Positive charged surface: 501.698	Negative charged surface: 160.244	Volume: 373
Hydrophobic surface: 582.574	Hydrophilic surface: 79.368

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

MMs00326589
ASINEX-ZINC04349373