MMsINC Database Search


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

MMsINC code: MMs03777708

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

Oc1ccccc1C[NH2+]CCCCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C13H20N2O3/c14-11(13(17)18)6-3-4-8-15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0806 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.26761	SlogP: -1.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0247514	Sterimol/B1: 2.45519	Sterimol/B2: 3.25384	Sterimol/B3: 3.35657
Sterimol/B4: 4.9719	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 521.984	Positive charged surface: 366.832	Negative charged surface: 155.153	Volume: 254.25
Hydrophobic surface: 324.792	Hydrophilic surface: 197.192

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

MMs03777707
PUBCHEM-ZINC06513866