MMsINC Database Search


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

MMsINC code: MMs03023381

Type: Ionized
Formula: C₁₃H₂₃N₂O+

SMILES:

O(Cc1ccc(N)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C13H22N2O/c1-3-15(4-2)9-10-16-11-12-5-7-13(14)8-6-12/h5-8H,3-4,9-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1366 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -1.74988	SlogP: 0.9765	Reactive groups: 0

Topological Properties
Globularity: 0.150583	Sterimol/B1: 2.54371	Sterimol/B2: 4.60302	Sterimol/B3: 4.73072
Sterimol/B4: 4.92756	Sterimol/L: 13.6474

Surface and Volume Properties
Accessible surface: 497.776	Positive charged surface: 385.304	Negative charged surface: 112.472	Volume: 252.375
Hydrophobic surface: 372.909	Hydrophilic surface: 124.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03023380
PUBCHEM-ZINC03616994