MMsINC Database Search


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

MMsINC code: MMs02287306

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C(NCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C13H20N2O/c1-3-15(4-2)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2109 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -2.05893	SlogP: 0.3411	Reactive groups: 0

Topological Properties
Globularity: 0.0497311	Sterimol/B1: 2.55991	Sterimol/B2: 3.02734	Sterimol/B3: 3.75045
Sterimol/B4: 6.30104	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 488.789	Positive charged surface: 339.829	Negative charged surface: 148.959	Volume: 248.25
Hydrophobic surface: 388.88	Hydrophilic surface: 99.909

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:

MMs02287305
NCID-ZINC01646668