MMsINC Database Search


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

MMsINC code: MMs00435255

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(C(=O)C)C1(CC[NH+](CC1CC)C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/p+1/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0434 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.91684	SlogP: 1.7011	Reactive groups: 0

Topological Properties
Globularity: 0.385906	Sterimol/B1: 2.27032	Sterimol/B2: 2.3571	Sterimol/B3: 6.23146
Sterimol/B4: 8.71477	Sterimol/L: 13.1004

Surface and Volume Properties
Accessible surface: 503.238	Positive charged surface: 360.419	Negative charged surface: 142.818	Volume: 285.5
Hydrophobic surface: 419.286	Hydrophilic surface: 83.952

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

Parent related molecule:

MMs00435254
ASINEX-ZINC05008139