MMsINC Database Search


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

MMsINC code: MMs00804161

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-18(7-8-19-5-3-2-4-6-19)23-22(25)21-11-9-20(10-12-21)17-24-13-15-26-16-14-24/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1701 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.05229	SlogP: 3.53627	Reactive groups: 0

Topological Properties
Globularity: 0.0468214	Sterimol/B1: 2.29731	Sterimol/B2: 2.7749	Sterimol/B3: 3.95911
Sterimol/B4: 9.07548	Sterimol/L: 18.6814

Surface and Volume Properties
Accessible surface: 668.995	Positive charged surface: 465.286	Negative charged surface: 203.708	Volume: 367.5
Hydrophobic surface: 595.93	Hydrophilic surface: 73.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00804162
CHEMBRIDGE-ZINC04857989