MMsINC Database Search


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

MMsINC code: MMs01412922

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C)c1ccc(cc1C[NH+]1CCCC1)C(=O)C

InChI:

InChI=1/C14H19NO2/c1-11(16)12-5-6-14(17-2)13(9-12)10-15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1862 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.14697	SlogP: 1.3429	Reactive groups: 0

Topological Properties
Globularity: 0.0961265	Sterimol/B1: 3.05819	Sterimol/B2: 3.24657	Sterimol/B3: 3.98867
Sterimol/B4: 7.65612	Sterimol/L: 13.5298

Surface and Volume Properties
Accessible surface: 482.88	Positive charged surface: 374.021	Negative charged surface: 108.86	Volume: 248.5
Hydrophobic surface: 416.047	Hydrophilic surface: 66.833

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

Parent related molecule:

MMs01412921
ENAMINE-ZINC03389655