MMsINC Database Search


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

MMsINC code: MMs00160880

Type: Neutral
Formula: C₂₁H₂₅N₂O₄+

SMILES:

O(CC(O)C[n+]1c2c(n(C)c1CC)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H25N2O4/c1-4-20-22(2)18-7-5-6-8-19(18)23(20)13-16(24)14-27-17-11-9-15(10-12-17)21(25)26-3/h5-12,16,24H,4,13-14H2,1-3H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0066 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -3.78618	SlogP: 2.88027	Reactive groups: 0

Topological Properties
Globularity: 0.0461764	Sterimol/B1: 2.46755	Sterimol/B2: 3.92826	Sterimol/B3: 4.05646
Sterimol/B4: 8.80922	Sterimol/L: 19.6604

Surface and Volume Properties
Accessible surface: 654.555	Positive charged surface: 448.351	Negative charged surface: 206.204	Volume: 365.75
Hydrophobic surface: 517.532	Hydrophilic surface: 137.023

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.