MMsINC Database Search


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

MMsINC code: MMs00117163

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)C)C)c1cc(OC)ccc1

InChI:

InChI=1/C20H25N2O3/c1-14-8-19-20(9-15(14)2)22(13-21(19)3)11-16(23)12-25-18-7-5-6-17(10-18)24-4/h5-10,13,16,23H,11-12H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8494 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.20861	SlogP: 3.15674	Reactive groups: 0

Topological Properties
Globularity: 0.0484294	Sterimol/B1: 2.0125	Sterimol/B2: 3.50819	Sterimol/B3: 4.13172
Sterimol/B4: 8.83529	Sterimol/L: 18.7898

Surface and Volume Properties
Accessible surface: 644.726	Positive charged surface: 474.121	Negative charged surface: 170.605	Volume: 345.375
Hydrophobic surface: 536.369	Hydrophilic surface: 108.357

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.