MMsINC Database Search


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

MMsINC code: MMs00349041

Type: Neutral
Formula: C₂₁H₂₅N₂O₄+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C21H25N2O4/c1-3-12-26-21(25)16-8-10-18(11-9-16)27-14-17(24)13-23-15-22(2)19-6-4-5-7-20(19)23/h4-11,15,17,24H,3,12-14H2,1-2H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.23 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -4.1211	SlogP: 3.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0444741	Sterimol/B1: 2.4997	Sterimol/B2: 4.75106	Sterimol/B3: 5.31638
Sterimol/B4: 6.32644	Sterimol/L: 21.8211

Surface and Volume Properties
Accessible surface: 693.962	Positive charged surface: 490.672	Negative charged surface: 203.29	Volume: 367.375
Hydrophobic surface: 539.653	Hydrophilic surface: 154.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.