MMsINC Database Search


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

MMsINC code: MMs02342974

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C)c1cc(Nc2cc(C[NH+]3CCCCC3)c(O)cc2)c2ncccc2c1

InChI:

InChI=1/C22H25N3O2/c1-27-19-13-16-6-5-9-23-22(16)20(14-19)24-18-7-8-21(26)17(12-18)15-25-10-3-2-4-11-25/h5-9,12-14,24,26H,2-4,10-11,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9069 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -3.88338	SlogP: 3.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0801933	Sterimol/B1: 2.41586	Sterimol/B2: 3.31307	Sterimol/B3: 4.83231
Sterimol/B4: 9.15751	Sterimol/L: 17.7312

Surface and Volume Properties
Accessible surface: 653.951	Positive charged surface: 504.826	Negative charged surface: 144.27	Volume: 366
Hydrophobic surface: 572.8	Hydrophilic surface: 81.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02342973
NCID-ZINC01717565