MMsINC Database Search


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

MMsINC code: MMs00529215

Type: Ionized
Formula: C₁₃H₂₀N₃O₃+

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCCC[NH3+])cc1

InChI:

InChI=1/C13H19N3O3/c1-2-19-11-6-4-10(5-7-11)16-13(18)12(17)15-9-3-8-14/h4-7H,2-3,8-9,14H2,1H3,(H,15,17)(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4903 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.00587	SlogP: -0.228	Reactive groups: 0

Topological Properties
Globularity: 0.0230874	Sterimol/B1: 2.78906	Sterimol/B2: 3.17672	Sterimol/B3: 3.66354
Sterimol/B4: 3.9992	Sterimol/L: 19.5881

Surface and Volume Properties
Accessible surface: 547.778	Positive charged surface: 410.139	Negative charged surface: 137.639	Volume: 266
Hydrophobic surface: 343.614	Hydrophilic surface: 204.164

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:

MMs00529214
CHEMBLOCK-ZINC02025097