MMsINC Database Search


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

MMsINC code: MMs03323118

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(C(CN1CC[NH+](CC1)CCC(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,22H,12-18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.029 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.40248	SlogP: 1.9431	Reactive groups: 0

Topological Properties
Globularity: 0.0686501	Sterimol/B1: 2.06412	Sterimol/B2: 3.78694	Sterimol/B3: 4.81884
Sterimol/B4: 8.63888	Sterimol/L: 19.2883

Surface and Volume Properties
Accessible surface: 674.727	Positive charged surface: 485.281	Negative charged surface: 189.446	Volume: 377.25
Hydrophobic surface: 619.067	Hydrophilic surface: 55.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03323117
PUBCHEM-ZINC05606704