MMsINC Database Search


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

MMsINC code: MMs01666722

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C[NH+]1CCCCCCC1)C

InChI:

InChI=1/C17H26N2O3/c1-12-15(17(21)22-3)13(2)18-16(12)14(20)11-19-9-7-5-4-6-8-10-19/h18H,4-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1031 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.48616	SlogP: 1.44984	Reactive groups: 0

Topological Properties
Globularity: 0.052528	Sterimol/B1: 2.52336	Sterimol/B2: 3.24641	Sterimol/B3: 4.13035
Sterimol/B4: 7.19731	Sterimol/L: 16.5923

Surface and Volume Properties
Accessible surface: 574.071	Positive charged surface: 447.707	Negative charged surface: 126.363	Volume: 317.625
Hydrophobic surface: 486.123	Hydrophilic surface: 87.948

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:

Ions/Tautomers related molecules

MMs01666723
ENAMINE-ZINC06510255