MMsINC Database Search


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

MMsINC code: MMs01180151

Type: Neutral
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O(C(=O)C1CC1CN(C(=O)c1n(c[nH+]c1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H27N3O3/c1-3-24-18(23)15-9-13(15)11-21(14-7-5-4-6-8-14)17(22)16-10-19-12-20(16)2/h10,12-15H,3-9,11H2,1-2H3/p+1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9617 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.44172	SlogP: 2.1725	Reactive groups: 0

Topological Properties
Globularity: 0.159385	Sterimol/B1: 2.23789	Sterimol/B2: 3.67699	Sterimol/B3: 5.018
Sterimol/B4: 8.28398	Sterimol/L: 16.0684

Surface and Volume Properties
Accessible surface: 594.443	Positive charged surface: 495.336	Negative charged surface: 99.107	Volume: 340.5
Hydrophobic surface: 445.147	Hydrophilic surface: 149.296

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

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

MMs01180152
COMGENEX-ZINC06677660