MMsINC Database Search


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

MMsINC code: MMs00766580

Type: Ionized
Formula: C₂₂H₃₂N₃O₃+

SMILES:

O(CCOCC(O)C[NH+]1CCN(CC1)c1ncccc1)c1c(cccc1C)C

InChI:

InChI=1/C22H31N3O3/c1-18-6-5-7-19(2)22(18)28-15-14-27-17-20(26)16-24-10-12-25(13-11-24)21-8-3-4-9-23-21/h3-9,20,26H,10-17H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.317 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -2.49351	SlogP: 0.85984	Reactive groups: 0

Topological Properties
Globularity: 0.04517	Sterimol/B1: 3.34018	Sterimol/B2: 3.49491	Sterimol/B3: 4.20192
Sterimol/B4: 6.50238	Sterimol/L: 21.4873

Surface and Volume Properties
Accessible surface: 705.221	Positive charged surface: 537.209	Negative charged surface: 168.012	Volume: 399.75
Hydrophobic surface: 645.41	Hydrophilic surface: 59.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00766579
CHEMBRIDGE-ZINC04247906