MMsINC Database Search


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

MMsINC code: MMs03479981

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C(=O)C1C2[NH+](C(CC1c1ccccc1)CC2)C)C

InChI:

InChI=1/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9545 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -2.23561	SlogP: 1.0088	Reactive groups: 0

Topological Properties
Globularity: 0.202049	Sterimol/B1: 2.97708	Sterimol/B2: 4.40884	Sterimol/B3: 4.57519
Sterimol/B4: 5.26198	Sterimol/L: 12.9854

Surface and Volume Properties
Accessible surface: 479.481	Positive charged surface: 371.282	Negative charged surface: 108.199	Volume: 271
Hydrophobic surface: 434.539	Hydrophilic surface: 44.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03479980
PUBCHEM-ZINC05996016