MMsINC Database Search


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

MMsINC code: MMs03388225

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CCCC)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-2-3-16-26-21-11-7-10-20(17-21)22(25)24-14-12-23(13-15-24)18-19-8-5-4-6-9-19/h4-11,17H,2-3,12-16,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9241 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.30984	SlogP: 2.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0378033	Sterimol/B1: 2.37782	Sterimol/B2: 3.50956	Sterimol/B3: 3.83961
Sterimol/B4: 8.65812	Sterimol/L: 20.8034

Surface and Volume Properties
Accessible surface: 687.761	Positive charged surface: 491.226	Negative charged surface: 196.535	Volume: 375.75
Hydrophobic surface: 607.045	Hydrophilic surface: 80.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03388224
PUBCHEM-ZINC05792946