MMsINC Database Search


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

MMsINC code: MMs03193967

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H25NO2/c1-12-7-8-16(9-13(12)2)19-11-15(18)10-17-14-5-3-4-6-14/h7-9,14-15,17-18H,3-6,10-11H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0675 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.87903	SlogP: 1.54914	Reactive groups: 0

Topological Properties
Globularity: 0.0240115	Sterimol/B1: 2.7917	Sterimol/B2: 3.00194	Sterimol/B3: 3.5227
Sterimol/B4: 5.32498	Sterimol/L: 18.1344

Surface and Volume Properties
Accessible surface: 566.51	Positive charged surface: 419.213	Negative charged surface: 147.298	Volume: 289.125
Hydrophobic surface: 509.591	Hydrophilic surface: 56.919

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:

MMs03193966
PUBCHEM-ZINC05050830