MMsINC Database Search


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

MMsINC code: MMs02162760

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(C)(C)C)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)CO

InChI:

InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.754 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.27683	SlogP: 1.3473	Reactive groups: 0

Topological Properties
Globularity: 0.0640988	Sterimol/B1: 2.47744	Sterimol/B2: 3.9969	Sterimol/B3: 4.81162
Sterimol/B4: 5.44863	Sterimol/L: 17.6234

Surface and Volume Properties
Accessible surface: 600.686	Positive charged surface: 457.634	Negative charged surface: 143.052	Volume: 320.875
Hydrophobic surface: 450.945	Hydrophilic surface: 149.741

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

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:

MMs02162759
MAYBRIDGE-ZINC04277321