MMsINC Database Search


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

MMsINC code: MMs03757627

Type: Neutral
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)C[n+]1c2c([nH]c1CCCC)cccc2)CC

InChI:

InChI=1/C15H20N2O2/c1-3-5-10-14-16-12-8-6-7-9-13(12)17(14)11-15(18)19-4-2/h6-9H,3-5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2986 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.63408	SlogP: 2.62747	Reactive groups: 1

Topological Properties
Globularity: 0.105031	Sterimol/B1: 2.25927	Sterimol/B2: 2.32979	Sterimol/B3: 4.48194
Sterimol/B4: 9.22438	Sterimol/L: 13.2912

Surface and Volume Properties
Accessible surface: 526.188	Positive charged surface: 371.732	Negative charged surface: 154.456	Volume: 271.75
Hydrophobic surface: 406.506	Hydrophilic surface: 119.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.