MMsINC Database Search


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

MMsINC code: MMs01900534

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2358 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.93629	SlogP: 1.9669	Reactive groups: 0

Topological Properties
Globularity: 0.121568	Sterimol/B1: 3.79567	Sterimol/B2: 3.9027	Sterimol/B3: 5.27426
Sterimol/B4: 6.15122	Sterimol/L: 18.0852

Surface and Volume Properties
Accessible surface: 631.316	Positive charged surface: 449.75	Negative charged surface: 181.567	Volume: 356.375
Hydrophobic surface: 549.993	Hydrophilic surface: 81.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01900533
IBS-ZINC04837517