MMsINC Database Search


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

MMsINC code: MMs02304949

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C)c1ccc(cc1)C([NH+](CCO)CCO)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H25NO4/c1-25-18-9-7-17(8-10-18)20(21(11-13-22)12-14-23)19(24)15-16-5-3-2-4-6-16/h2-10,20,22-23H,11-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4794 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.03796	SlogP: 0.51307	Reactive groups: 1

Topological Properties
Globularity: 0.256499	Sterimol/B1: 2.21528	Sterimol/B2: 3.991	Sterimol/B3: 4.83447
Sterimol/B4: 8.58914	Sterimol/L: 13.3081

Surface and Volume Properties
Accessible surface: 581.511	Positive charged surface: 447.705	Negative charged surface: 133.806	Volume: 351.125
Hydrophobic surface: 486.775	Hydrophilic surface: 94.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02304948
NCID-ZINC01668863