MMsINC Database Search


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

MMsINC code: MMs02644460

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C21H28N2O/c1-3-18-9-11-19(12-10-18)17-22-13-15-23(16-14-22)20-7-5-6-8-21(20)24-4-2/h5-12H,3-4,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.183 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.49365	SlogP: 4.23627	Reactive groups: 0

Topological Properties
Globularity: 0.0871528	Sterimol/B1: 3.0244	Sterimol/B2: 4.71858	Sterimol/B3: 5.64694
Sterimol/B4: 6.03304	Sterimol/L: 17.9889

Surface and Volume Properties
Accessible surface: 645.864	Positive charged surface: 470.302	Negative charged surface: 175.562	Volume: 350.875
Hydrophobic surface: 577.7	Hydrophilic surface: 68.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02644461
PUBCHEM-ZINC00240125