MMsINC Database Search


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

MMsINC code: MMs02842367

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

Oc1cc2c(cc1)C(=O)C(CC2)C[NH+]1CCCCC1

InChI:

InChI=1/C16H21NO2/c18-14-6-7-15-12(10-14)4-5-13(16(15)19)11-17-8-2-1-3-9-17/h6-7,10,13,18H,1-5,8-9,11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0041 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -2.41106	SlogP: 1.20607	Reactive groups: 0

Topological Properties
Globularity: 0.0602643	Sterimol/B1: 3.13517	Sterimol/B2: 3.16838	Sterimol/B3: 3.4665
Sterimol/B4: 4.92062	Sterimol/L: 15.8198

Surface and Volume Properties
Accessible surface: 492.635	Positive charged surface: 363.611	Negative charged surface: 129.024	Volume: 268.75
Hydrophobic surface: 395.69	Hydrophilic surface: 96.945

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

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:

MMs02842366
PUBCHEM-ZINC02000033