MMsINC Database Search


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

MMsINC code: MMs00265228

Type: Ionized
Formula: C₁₃H₂₀N₃O₂+

SMILES:

OCC[NH+](Cc1nc2c(n1C)cccc2)CCO

InChI:

InChI=1/C13H19N3O2/c1-15-12-5-3-2-4-11(12)14-13(15)10-16(6-8-17)7-9-18/h2-5,17-18H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5213 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -0.97239	SlogP: -0.4316	Reactive groups: 0

Topological Properties
Globularity: 0.166884	Sterimol/B1: 2.08524	Sterimol/B2: 3.05071	Sterimol/B3: 5.31694
Sterimol/B4: 7.1723	Sterimol/L: 13.1842

Surface and Volume Properties
Accessible surface: 495.398	Positive charged surface: 396.79	Negative charged surface: 98.6088	Volume: 254.625
Hydrophobic surface: 392.959	Hydrophilic surface: 102.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00265227
ASINEX-ZINC02205618